Terthiophene Photophysics Revisited: Independence of the Triplet Quantum Yield on the Excitation Wavelength J. Wega, F. Guignard and E. Vauthey Journal of Physical Chemistry Letters, 16 , 2025, p7984-7989

Ground-State Structure and Excited-State Dynamics of a Donor–Acceptor Complex with Two Charge-Transfer Bands J. Wega, C.A. Rumble and E Vauthey Journal of Physical Chemistry Letters, 16 , 2025, p5327-5333

Boramidine: a boron-based photoacidic fluorophore E. Sucre-Rosales, N. Saleh, J. Lacour and E Vauthey ChemComm, 61 , 2025, p8863-8866

Controlling the spatial distribution of electronic excitation in asymmetric D-A-D' and symmetric D'-A-D-A-D' electron donor-acceptor molecules E. Balanikas, T. Bianconi, P. Mancini, N.J. Tiwari, M. Sheokand, R. Misra, B. Carlotti and E Vauthey Chemical Science, 14 , 2025, p8443-8453

Tethered Enantiopure Boramidines for Advanced Chiroptical Studies N. Saleh, V. Zullo, E. Sucre-Rosales, L. Arrico, F. Zinna, G. Pescitelli, C. Besnard, E. Vauthey and J Lacour Chemistry - A European Journal, 31 , 2025, p202500490

Structural and solvent modulation of symmetry-breaking charge-transfer pathways in molecular triads C. Govind, E. Balanikas, G. Sanil, D.T. Gryko and E. Vauthey Chemical Science, 15 , 2024, p17362-17371

Excited-State Symmetry Breaking and Localization in a Noncentrosymmetric Electron Donor-Acceptor-Donor Molecule B. Dereka, E. Balanikas, A. Rosspeintner, Z. Li, R. Liska and E. Vauthey Journal of Physical Chemistry Letters, 15 , 2024, p8280-8286

Excitation-Wavelength-Dependent Photophysics of a Torsionally Disordered Push-Pull Dye I. Fureraj, J. Wega, E. Balanikas, K.K.P. Pamungkas, N. Sakai, S. Matile and E. Vauthey Journal of Physical Chemistry Letters, 15 , 2024, p7857-7862

Core-Alkynylated Fluorescent Flippers: Altered Ultrafast Photophysics to Track Thick Membranes K.K.P. Pamungkas, I. Fureraj, L. Assies, N. Sakai, V. Mercier, X.X. Chen, E. Vauthey and S. Matile Angewandte Chemie International Edition, 63 , 2024, p202406204

Axially-Chiral Boramidine for Detailed (Chir)optical Studies N. Saleh, E. Sucre-Rosales, F. Zinna, C. Besnard, E. Vauthey and J. Lacour Chemical Science, 15 , 2024, p6530-6535

Antenna Effect in Noble Metal-Free Dye-Sensitized Photocatalytic Systems Enhances CO2-to-CO Conversion V. Nikolaou, C. Govind, E. Balanikas, J. Bharti, S. Diring, E. Vauthey, M. Robert and F. Odobel Angewandte Chemie International Edition, 63 , 2024, p202318299

Controlling Symmetry-Breaking Charge Separation in Pyrene Bichromophores J. Wega, K.-F. Zhang, J. Lacour and E. Vauthey Journal of Physical Chemistry Letters, 15 , 2024, p2834-2840

Dye-Sensitized Photocatalysis: Hydrogen Evolution and Alcohol-to-Aldehyde Oxidation without Sacrifical Electron Donor D. Romito, C. Govind, V. Nikolaou, R.J. Fernandez-Teran, A. Stoumpidi, E. Agapaki, G. Charalambidis, S. Diring, E. Vauthey, A.G. Coutsolelos and F. Odobel Angewandte Chemie International Edition, 63 , 2024, p202318868

Excited-State Symmetry Breaking in Solvent Mixtures E. Balanikas, M. Reymond-Joubin and E. Vauthey Journal of Physical Chemistry Letters, 15 , 2024, p2447-2452

Photoinduced Electron Transfer between Dipolar Reactants: Solvent and Excitation Wavelength Effects P. Verma, D.S. Budkina and E. Vauthey Journal of Physical Chemistry B, 128 , 2024, p1231-1240

Bimolecular Photoinduced Symmetry-Breaking Charge Separation of Perylene in Solution J. Wega and E. Vauthey Photochemical & Photobiological Sciences, 23 , 2024, p93-105

Coupling to octahedral tilts in halide perovskite nanocrystals induces phonon-mediated attractive interactions between excitons N. Yazdani, M.I. Bodnarchuk, F. Bertolotti, N. Masciocchi, I. Fureraj, B. Guzelturk, B. Cotts, M. Zajac, G. Raino, M. Jansen, S.C. Boehme, M. Yarema, M.F. Lin, M. Kozina, A. Reid, X. Shen, S. Weathersby, X. Wang, E. Vauthey, A. Guagliardi, M.V. Kovalenko, V. Wood and A.M. Lindenberg Nature Physics, 20 , 2024, p47-53

Excited-state symmetry breaking in quadrupolar pull-push-pull molecules: dicyanovinyl vs. cyanophenyl acceptors P. Verma, M. Tasior, P. Roy, S.R. Meech, D.T. Gryko and E. Vauthey Physical Chemistry Chemical Physics, 25 , 2023, p22689-22699

Torsional Disorder, Symmetry Breaking, and the Crystal Violet Shoulder Controversy J. Sissaoui, D.S. Budkina and E Vauthey Journal of Physical Chemistry Letters, 14 , 2023, p5602-5606

Looking for chiral recognition in photoinduced bimolecular electron transfer using ultrafast spectroscopy P. Verma, C. Nancoz, J. Bosson, G.M. Labrador, J. Lacour and E Vauthey Physical Chemistry Chemical Physics, 25 , 2023, p11111-11120

Experiment and theory reveal similarities and differences between porphycenes substituted at the meso position with amino and nitro groups I. Mbakara, A. Gajewska, A. Listkowski, M. Kijak, K. Nawara, T. Kumpulainen, E. Vauthey and J. Waluk Physical Chemistry Chemical Physics, 24 , 2022, p29655-29666

Torsional disorder and planarization dynamics: 9,10-bis(phenylethynyl)anthracene as a case study I. Fureraj, D.S. Budkina and E. Vauthey Physical Chemistry Chemical Physics, 24 , 2022, p25979-25979

Photoinduced Electron Transfer in a Porphyrin-Fullerene Dyad at a Liquid Interface J. Sissaoui, A. Efimov, T. Kumpulainen and E. Vauthey Journal of Physical Chemistry B, 126 , 2022, p4723-4730

Beyond the Threshold: A Study of Chalcogenophene-Based Two-Photon Initiators M. Lunzer, J.S. Beckwith, F. Chalupa-Gantner, A. Rosspeintner, G. Licari, W. Steiger, C. Hametner, R. Liska, J. Fröhlich, E. Vauthey, A. Ovsianikov and B. Holzer Chemistry of Materials, 34 , 2022, p3042-3054

Watching Excited-State Symmetry Breaking in Multibranched Push-Pull Molecules E. Vauthey Journal of Physical Chemistry Letters, 13 , 2022, p2064-2071

Elucidating the Mechanism of Bimolecular Photoinduced Electron Transfer Reactions E. Vauthey Journal of Physical Chemistry B, 126 , 2022, p778-788

The excited-state dynamics of the radical anions of cyanoanthracenes J.S. Beckwith, A. Aster and E. Vauthey Physical Chemistry Chemical Physics, 24 , 2022, p568-577

Excited-State Dynamics of Radical Ions in Liquids J. Grilj, J.S. Beckwith and E. Vauthey Chimia, 75 , 2021, p856-861

Molecular Dynamics Simulations of Bimolecular Electron Transfer: the Distance-Dependent Electronic Coupling C. Rumble and E. Vauthey Journal of Physical Chemistry B, 125 37 , 2021, p10527-10537

Dye-Sensitized Photoelectrosynthesis Cells for Benzyl Alcohol Oxidation Using a Zinc Porphyrin Sensitizer and TEMPO Catalyst E. Nikoloudakis, B.P. Palas, G. Charalambidis, D.S. Budkina, S. Diring, A. Planchat, D. Jacquemin, E. Vauthey, A.G. Coutsolelos and F. Odobel ACS Catalysis, 11 19 , 2021, p12075-12086

Excited-state symmetry breaking in 9,10-dicyanoanthracene-based quadrupolar molecules: the effect of donor-acceptor branch length Z. Szakács, F. Glöcklhofer, F. Plasser and E. Vauthey Physical Chemistry Chemical Physics, 23 , 2021, p15150-15158

Intramolecular Charge-Transfer Dynamics in Benzodifuran-Based Triad S. Keller, J. Hankache, O. Yushchenko, L.M.L. Daku, Q. Sun, J. Ding, S. Decurtins, E. Vauthey, R. Häner, A. Hauser and S.-X. Liu Helvetica Chimica Acta, 104 , 2021, p2100099

Excited-State Symmetry Breaking and the Laporte Rule Z. Szakács and E. Vauthey Journal of Physical Chemistry Letters, 12 , 2021, p4067-4071

Porous shape-persistent rylene imine cages with tunable optoelectronic properties and delayed fluorescence H.-H. Huang, K.S. Song, A. Prescimone, A. Aster, G. Cohen, R. Mannancherry, E. Vauthey, A. Coskun and T. Å olomek Chemical Science, 12 , 2021, p5275-5285

Long-lived triplet charge-separated state in naphthalenediimide based donor-acceptor systems A. Aster, C. Rumble, A.-B. Bornhof, H.-H. Huang, N. Sakai, T. Å olomek, S. Matile and E. Vauthey Chemical Science, 12 , 2021, p4908-4915

Click Chemistry on NiO Photocathode to Postfunctionalize a Diketopyrrolopyrrole Sensitizer by Naphthalene Diimide Electron Acceptor Y. Bentounsi, K. Seintis, S. Diring, E. Vauthey and F. Odobel Advanced Energy Materials, 4 , 2021, p2629-2636

Singlet Fission in a Flexible Bichromophore with Structural and Dynamic Control A. Aster, F. Zinna, C. Rumble, J. Lacour and E. Vauthey Journal of the American Chemical Society, 143 , 2021, p2361-2371

Universal quenching of common fluorescent probes by water and alcohols J. Maillard, K. Klehs, C. Rumble, E. Vauthey, M. Heilemann and A. Fürstenberg Chemical Science, 12 , 2021, p1352-1362

Lifetime Broadening and Impulsive Generation of Vibrational Coherence Triggered by Ultrafast Electron Transfer A. Aster, A.-B. Bornhof, N. Sakai, S. Matile and E. Vauthey Journal of Physical Chemistry Letters, 12 , 2021, p1052-1057

Probing Liquid Interfaces with Room-Temperature Ionic Liquids Using the Excited-State Dynamics of a Cationic Dye J. Sissaoui, D.S. Budkina and E. Vauthey Journal of Physical Chemistry B, 124 , 2020, p10546-10555

Comment on “Theoretical Insights into the Excited State Decays of a Donor–Acceptor Dyad: Is the Twisted and Rehybridized Intramolecular Charge-Transfer State Involved?” B. Dereka, A. Rosspeintner, D. Svechkarev and E. Vauthey Journal of Physical Chemistry B, 124 , 2020, p10578-10581

Naphthalenediimides with Cyclic Oligochalcogenides in Their Core I. Shybeka, A. Aster, Y. Cheng, N. Sakai, A. Frontera, E. Vauthey and S. Matile Chemistry - A European Journal, 26 , 2020, p14059-14063

Molecular Dynamics Simulations of Bimolecular Electron Transfer: Testing the Coulomb Term in the Weller Equation C. Rumble, G. Licari and E. Vauthey Journal of Physical Chemistry B, 124 , 2020, p9945-9950

Change of Quadrupole Moment upon Excitation and Symmetry Breaking in Multibranched Donor-Acceptor Dyes Z. Szakacs, M. Tasior, D. Gryko and  Vauthey ChemPhysChem, 21 , 2020, p1718-1730

Broadband Fluorescence Reveals Mechanistic Differences in Excited-State Proton Transfer to Protic and Aprotic Solvents P. Verma, A. Rosspeintner, B. Dereka, E. Vauthey and T. Kumpulainen Chemical Science, 11 , 2020, p7963-7971

Fluorescent Membrane Tension Probes for Super-Resolution Microscopy: Combining Mechanosensitive Cascade Switching with Dynamic-Covalent Ketone Chemistry J. García-Calvo, J. Maillard, I. Fureraj, K. Strakova, A. Colom, V. Mercier, A. Roux, E. Vauthey, N. Sakai, A. Fürstenberg and S Matile Journal of the American Chemical Society, 142 , 2020, p12034-12038

Bimolecular photoinduced electron transfer in non-polar solvents beyond the diffusion limit C. Nançoz, C. Rumble, A. Rosspeintner and E Vauthey Journal of Chemical Physics, 152 , 2020, p244501

Chemistry on the electrodes: post-functionalization and stability enhancement of anchored dyes on mesoporous metal oxide photoelectrochemical cells with copper-free Huisgen cycloaddition reaction Y. Bentounsi, K. Seintis, D. Ameline, S. Diring, D. Provost, E. Blart, Y. Pellegrin, D. Cossement, E. Vauthey and F Odobel J. Mater. Chem. A, 8 , 2020, p12633-12640

Mechanosensitive membrane probes: push-pull papillons H.V. Humeniuk, G. Licari, E. Vauthey, N. Sakai and S. Matile Supramol. Chem., 32 , 2020, p106-111

Data analysis in transient electronic spectroscopy: an experimentalist's view J.S. Beckwith, C.A. Rumble and E. Vauthey International Reviews in Physical Chemistry, 39 2 , 2020, p213-216

Solvent tuning of photochemistry upon excited-state symmetry breaking B. Dereka, D. Svechkarev, A. Rosspeintner, A. Aster, M. Lunzer, R. Liska, A.M. Mohs and E. Vauthey Nature Communications, 11 1 , 2020, p1925

Modelling IR Spectral Dynamics upon Symmetry Breaking of a Photo-Excited Quadrupolar Dye A.E. Nazarov, A.I. Ivanov and E. Vauthey Journal of Physical Chemistry C, 124 , 2020, p2357-2369

Halogen-Bond Assisted Photoinduced Electron Transfer B. Dereka, I. Fureraj, A. Rosspeintner and E. Vauthey Molecules, 24 23 , 2019, p4361

Tuning symmetry breaking charge separation in perylene bichromophores by conformational control A. Aster, G. Licari, F. Zinna, E. Brun, T. Kumpulainen, E. Tajkhorshid, J. Lacour and E. Vauthey Chemical Science, 10 , 2019, p10629-19639

Ion-Pair Dynamics upon Photoinduced Electron Transfer Monitored by Pump-Pump-Probe Spectroscopy J.S. Beckwith, B. Lang, J. Grilj and E. Vauthey Journal of Physical Chemistry Letters, 10 13 , 2019, p3688-3693

Effect of symmetric and asymmetric substitution on the optoelectronic properties of 9,10-dicyanoanthracene F. Glöcklhofer, A. Rosspeintner, P. Pasitsuparoad, S. Eder, J. Fröhlich, G. Angulo, E. Vauthey and F. Plasser Mol. Sys. Des. Eng., 4 , 2019, p251-261

Structural dynamics of an excited donor-acceptor complex from ultrafast polarized infrared spectroscopy, molecular dynamics simulations, and quantum chemical calculations C. Rumble and E. Vauthey Physical Chemistry Chemical Physics, 21 , 2019, p11797-11809

Ground-state Structural Disorder and Excited-state Symmetry Breaking in a Quadrupolar Molecule M. Soederberg, B. Dereka, A. Marrocchi, B. Carlotti and E. Vauthey Journal of Physical Chemistry Letters, 10 , 2019, p2944-2948

Towards efficient initiators for two-photon induced polymerization: fine tuning of the donor/acceptor properties B. Holzer, M. Lunzer, A. Rosspeintner, G. Licari, M. Tromayer, S. Naumov, D. Lumpi, E. Horkel, C. Hametner, A. Ovsianikov, R. Liska, E. Vauthey and J. Fröhlich Mol. Sys. Des. Eng., 4 , 2019, p437-448

Magnetic field effect on ion pair dynamics upon bimolecular photoinduced electron transfer in solution S.V. Feskov, M.V. Rogozina, A.I. Ivanov, A. Aster, M. Koch and E. Vauthey Journal of Chemical Physics, 150 2 , 2019, p24501

Transient Glass Formation around a Quadrupolar Photoexcited Dye in a Strongly H-Bonding Liquid Observed by Transient 2D-IR Spectroscopy B. Dereka, J. Helbing and E. Vauthey Angewandte Chemie International Edition, 57 52 , 2018, p17014-17018

Machine Learning for Analysis of Time-Resolved Luminescence Data N. Dordevic, J.S. Beckwith, M. Yarema, O. Yarema, A. Rosspeintner, N. Yazdani, J. Leuthold, E. Vauthey and V. Wood ACS Photonics, 5 12 , 2018, p4888-4895

Excited-state dynamics of a molecular dyad with two orthogonally-oriented fluorophores R. Letrun, B. Lang, O. Yushchenko, R. Wilcken, D. Svechkarev, D. Kolodieznyi, E. Riedle and E. Vauthey Physical Chemistry Chemical Physics, 20 48 , 2018, p30219-30230

Salt Effect in Ion-Pair Dynamics after Bimolecular Photoinduced Electron Transfer in a Room-Temperature Ionic Liquid A. Rosspeintner, M. Koch, G. Angulo and E. Vauthey The Journal of Physical Chemistry Letters, 9 , 2018, p7015-7020

Wavelength-optimized Two-Photon Polymerization Using Initiators Based on Multipolar Aminostyryl-1,3,5-triazines M. Tromayer, P. Gruber, A. Rosspeintner, A. Ajami, W. Husinsky, F. Plasser, L. González, E. Vauthey, A. Ovsianikov and R. Liska Scientific Reports, 8 1 , 2018, p17273

Cyclopeptidic photosensitizer prodrugs as proteolytically triggered drug delivery systems of pheophorbide A: part II  co-loading of pheophorbide A and black hole quencher J. Bouilloux, O. Yuschenko, B. Dereka, G. Boso, A.A. Babic, H. Zbinden, E. Vauthey and N. Lange Photochemical & Photobiological Sciences, 17 11 , 2018, p1739-1748

Cyclopeptidic photosensitizer prodrugs as proteolytically triggered drug delivery systems of pheophorbide A: part I self-quenched prodrugs J. Bouilloux, O. Yuschenko, B. Dereka, G. Boso, H. Zbinden, E. Vauthey, A.A. Babic and N. Lange Photochemical & Photobiological Sciences, 17 11 , 2018, p1728-1738

Optical transient absorption experiments reveal the failure of formal kinetics in diffusion assisted electron transfer reactions G. Angulo, A. Rosspeintner, B. Lang and E. Vauthey Physical Chemistry Chemical Physics, 20 39 , 2018, p25531-25546

White-Fluorescent Dual-Emission Mechanosensitive Membrane Probes that Function by Bending Rather than Twisting H.V. Humeniuk, A. Rosspeintner, G. Licari, V. Kilin, L. Bonacina, E. Vauthey, N. Sakai and S. Matile Angewandte Chemie International Edition, 57 33 , 2018, p10559-10563

Highly Stable and Red-Emitting Nanovesicles Incorporating Lipophilic Diketopyrrolopyrroles for Cell Imaging A. Ardizzone, D. Blasi, D. Vona, A. Rosspeintner, A. Punzi, E. Altamura, N. Grimaldi, S. Sala, E. Vauthey, G.M. Farinola, I. Ratera, N. Ventosa and J. Veciana Chemistry - A European Journal, 24 44 , 2018, p11386-11392

Ultrafast excited state decay of natural UV filters: from intermolecular hydrogen bonds to a conical intersection P.S. Sherin, Y.P. Tsentalovich, E. Vauthey and E. Benassi Physical Chemistry Chemical Physics, 20 22 , 2018, p15074-15085

Synergistic Anion-(pi)n-pi Catalysis on pi-Stacked Foldamers A.-B. Bornhof, A. Bauzá, A. Aster, M. Pupier, A. Frontera, E. Vauthey, N. Sakai and S. Matile Journal of the American Chemical Society, 140 14 , 2018, p4884-4892

Dipole moment and polarizability of tunable Intramolecular charge transfer states in heterocyclic π‑conjugated molecular dyads determined by computational and Stark spectroscopic study E.J. Rohwer, M. Akbarimoosavi, S.E. Meckel, X. Liu, Y. Geng, L.M. Lawson Daku, A. Hauser, A. Cannizzo, S. Decurtins, R.J. Stanley, S.-X. Liu and T. Feurer Journal of Physical Chemistry C, 122 , 2018, p9346-9355

Detecting order and lateral pressure at biomimetic interfaces using a mechanosensitive second-harmonic-generation probe G. Licari, J.S. Beckwith, S. Soleimanpour, S. Matile and E. Vauthey Physical Chemistry Chemical Physics, 20 14 , 2018, p9328-9336

Membrane bound COMT isoform is an interfacial enzyme: general mechanism and new drug design paradigm A. Magarkar, P. Parkkila, T. Viitala, T. Lajunen, E. Mobarak, G. Licari, O. Cramariuc, E. Vauthey, T. Róg and A. Bunker Chemical Communications, 54 28 , 2018, p3440-3443

On the mechanism of rapid metal exchange between thiolate-protected gold and gold/silver clusters: a time-resolved in situ XAFS study B. Zhang, O.V. Safonova, S. Pollitt, G. Salassa, A. Sels, R. Kazan, Y. Wang, GA. Rupprechter, N. Barrabés and T. Bürgi Physical Chemistry Chemical Physics, 20 7 , 2018, p5312-5318

More than a Solvent: Donor-Acceptor Complexes of Ionic Liquids and Electron Acceptors A. Aster and E. Vauthey The Journal of Physical Chemistry B, 122 9 , 2018, p2646-2654

Influence of the hydrogen-bond interactions on the excited-state dynamics of a push-pull azobenzene dye: the case of Methyl Orange C. Nançoz, G. Licari, J.S. Beckwith, M. Soederberg, B. Dereka, A. Rosspeintner, O. Yushchenko, R. Letrun, S. Richert, B. Lang and E. Vauthey Physical Chemistry Chemical Physics, 20 10 , 2018, p7254-7264

Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: aqueous [Fe(bpy)3]Cl2 , a case study L.A.M. Lawson Daku Physical Chemistry Chemical Physics, 20 9 , 2018, p6236-6253

Correlating Boron-Hydrogen Stretching Frequencies with Boron-Hydrogen Bond Lengths in Closoboranes: An Approach Using DFT Calculations H. Hagemann, M. Sharma, D. Sethio and L.A.M. Lawson Daku Helvetica Chimica Acta, 101 2 , 2018

Photocatalytic CO2 reduction by Cr-substituted Ba2(In2-xCrx )O5 ·(H2O)δ (0.04 ≤ x ≤ 0.60) S. Yoon, M. Gaul, S. Sharma, K. Son, H. Hagemann, D. Ziegenbalg, U. Schwingenschlogl, M. Widenmeyer and A. Weidenkaff Solid State Sciences, in press , 2018

Excimer-Based On-Off Bis(pyreneamide) Macrocyclic Chemosensors M. Vishe, T.A. Lathion, S. Pascal, O. Yushchenko, A. Homberg, E. Brun, E. Vauthey, C. Piguet and JA.A. Lacour Helvetica Chimica Acta, 101 , 2018

Energy Transfer and Charge Separation Dynamics in Photoexcited Pyrene-Bodipy Molecular Dyads M. Fakis, J. Beckwith, K. Seintis, E. Martinou, C. Nançoz, N. Karakostas, I.D Petsalakis, G. Pistolis and E. Vauthey Physical Chemistry Chemical Physics, 20 , 2018, p837-849

Photolabile Coumarins with Improved Efficiency through Azetidinyl Substitution G. Bassolino, C. Nançoz, Z. Thiel, E.M. Bois, E. Vauthey and P. Rivera-Fuentes Chemical Science, 9 , 2018, p387-391

Probing the Impact of Solvation on Photoexcited Spin Crossover Complexes with High-Precision X-ray Transient Absorption Spectroscopy C. Liu, J. Zhang, L.A.M. Lawson Daku, D. Gosztola, S.E. Canton and X. Zhang Journal of the American Chemical Society, 139 48 , 2017, p17518-17524

Characterization of di-4-ANEPPS with nano-black lipid membranes M. Tsemperouli and K. Sugihara Nanoscale, in press , 2017

A stable 3 V all-solid-state sodium-ion battery based on a closo -borate electrolyte L. Duchêne, R.-S. Kühnel, E. Stilp, E.C. Reyes, A. Remhof, H. Hagemann and C. Battaglia Energy & Environmental Science, 10 12 , 2017, p2609-2615

Excited-State Symmetry Breaking in a Quadrupolar Molecule Visualized in Time and Space B. Dereka, A. Rosspeintner, R. Stezycki, C. Ruckebusch, D.T. Gryko and E. Vauthey The Journal of Physical Chemistry Letters, 8 , 2017, p6029-6034

Specific Monitoring of Excited-State Symmetry Breaking by Femtosecond Broadband Fluorescence Upconversion Spectroscopy J.S. Beckwith, A. Rosspeintner, G. Licari, M. Lunzer, B. Holzer, J. Fröhlich and E. Vauthey The Journal of Physical Chemistry Letters, 8 23 , 2017, p5878-5883

Direct Observation of a Photochemical Alkyne-Allene Reaction and of a Twisted and Rehybridized Intramolecular Charge-Transfer State in a Donor-Acceptor Dyad B. Dereka, D. Svechkarev, A. Rosspeintner, M. Tromayer, R. Liska, A.M. Mohs and E. Vauthey Journal of the American Chemical Society, 139 , 2017, p16885-16893

Fluoride substitution in LiBH4; destabilization and decomposition B. Richter, D. Ravnsbæk, M. Sharma, A. Spyratou Stratmann, H. Hagemann and T.R.R. Jensen Physical Chemistry Chemical Physics, 19 44 , 2017, p30157-30165

Cluster evolution in molecular three-dimensional spin-crossover systems L. Stoleriu, M. Nishino, S. Miyashita, A. Stancu, A. Hauser and C. Enachescu Physical Review B, 96 6 , 2017, p64115

Regioselective and Enantiospecific Synthesis of Dioxepines by (Cyclopentadienyl)ruthenium-Catalyzed Condensations of Diazocarbonyls and Oxetanes LA. Egger, L. Guénée, T. Bürgi and JA.A. Lacour Advanced Synthesis & Catalysis, 359 17 , 2017, p2918-2923

How good is the generalized Langevin equation to describe the dynamics of photo-induced electron transfer in fluid solution? G. Angulo, J. Jedrak, A. Ochab-Marcinek, P. Pasitsuparoad, C. Radzewicz, P. Wnuk and A. Rosspeintner The Journal of Chemical Physics, 146 24 , 2017, p244505

Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order S. Prager, A. Zech, T.A. Wesolowski and A. Dreuw Journal of Chemical Theory and Computation, 13 10 , 2017, p4711-4725

Controlling Lanthanide Exchange in Triple-Stranded Helicates: A Way to Optimize Molecular Light-Upconversion C. Piguet, D. Zare, Y. Suffren, H. Nozary and A. Hauser Angewandte Chemie International Edition, 56 46 , 2017, p14612-14617

Influence of Solvent Relaxation on Ultrafast Excited-State Proton Transfer to Solvent T. Kumpulainen, A. Rosspeintner, B. Dereka and E. Vauthey The Journal of Physical Chemistry Letters, 8 , 2017, p4516-4521

Cr-substitution in Ba2In2O5·(H2O)x ( x = 0.16, 0.74) S. Yoon, K. Son, H. Hagemann, M. Widenmeyer and A. Weidenkaff Solid State Sciences, 73 , 2017, p1-6

Solute-Solvent Interactions and Excited-State Symmetry Breaking: Beyond the Dipole-Dipole and the Hydrogen-Bond Interactions B. Dereka and E. Vauthey The Journal of Physical Chemistry Letters, 8 16 , 2017, p3927-3932

Reorientational Hydrogen Dynamics in Complex Hydrides with Enhanced Li + Conduction T. Burankova, LA. Duchêne, Z. Lodziana, B. Frick, Y. Yan, R.-S. Kühnel, H. Hagemann, A. Remhof and J.P. Embs The Journal of Physical Chemistry C, 121 33 , 2017, p17693-17702

Enantiospecific Elongation of Cationic Helicenes by Electrophilic Functionalization at Terminal Ends R. Duwald, S. Pascal, J. Bosson, S. Grass, C. Besnard, T. Buergi and J. Lacour Chemistry - A European Journal, 23 55 , 2017, p13596-13601

Triplet state CPL active helicene-dithiolene platinum bipyridine complexes T. Biet, T. Cauchy, Q. Sun, J. Ding, A. Hauser, P. Oulevey, T. Bürgi, D. Jacquemin, N. Vanthuyne, J. Crassous and N. Avarvari Chemical Communications, 53 66 , 2017, p9210-9213

CrIII as an alternative to RuII in metallo-supramolecular chemistry D. Zare, B. Doistau, H. Nozary, CA. Besnard, L. Guénée, Y. Suffren, A.-L. Pelé, A. Hauser and C. Piguet Dalton Transactions, 46 , 2017, p8992-9009

A Lithium Amide-Borohydride Solid-State Electrolyte with Lithium-Ion Conductivities Comparable to Liquid Electrolytes Y. Yan, R.-S. Kühnel, A. Remhof, LA. Duchêne, E.C. Reyes, D. Rentsch, Z. Lodziana and C. Battaglia Advanced Energy Materials, 2017, p1700294

Direct Local Solvent Probing by Transient Infrared Spectroscopy Reveals the Mechanism of Hydrogen-Bond Induced Nonradiative Deactivation B. Dereka and E. Vauthey Chemical Science, 8 7 , 2017, p5057-5066

Search for Electron Delocalization from [Fe(CN)6]3- to the Dication of Viologen in (DNP)3[Fe(CN)6]2 · 10H2O A.S. Abouelwafa, A. Hauser, V. Mereacre, Y. Lan, G.J. Long, F. Grandjean, G. Buth, C.E. Anson and A.K. Powell Inorganic Chemistry, 56 11 , 2017, p6477-6488

Au38Cu1(2-PET)24 Nanocluster : Synthesis, Enantioseparation and Luminescence R. Kazan, B. Zhang and T. Bürgi Dalton Transactions, 46 24 , 2017, p7708-7713

Mapping Infrared Enhancement around Gold Nanoparticles Using Polyelectrolytes H. Ghosh and T. Bürgi The Journal of Physical Chemistry C, 121 4 , 2017, p2355-2363

Structural Investigation of the Ligand Exchange Reaction with Rigid Dithiol on Doped (Pt, Pd) Au25 Clusters A. Sels, G. Salassa, S. Pollitt, C. Guglieri, GA. Rupprechter, N. Barrabés and T. Bürgi The Journal of Physical Chemistry C, 121 20 , 2017, p10919-10926

Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2 , CB9H10– and CB11H12– D. Sethio, L.A.M. Lawson Daku and H. Hagemann International Journal of Hydrogen Energy, 42 35 , 2017, p22496-22501

Artificial tubular connections between cells based on synthetic lipid nanotubes A. Kozintsev and K. Sugihara RSC Advances, 7 33 , 2017, p20700-20708

A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes H. Phan, J.J. Hrudka, D. Igimbayeva, L.A.M. Lawson Daku and M. Shatruk Journal of the American Chemical Society, 139 18 , 2017, p6437-6447

A simple model of solvent-induced symmetry-breaking charge transfer in excited quadrupolar molecules A.I. Ivanov, B. Dereka and E. Vauthey The Journal of Chemical Physics, 146 16 , 2017, p164306

Kinetic Resolution of 2-Substituted Indolines by N -Sulfonylation using an Atropisomeric 4-DMAP- N -oxide Organocatalyst J.I. Murray, N.J. Flodén, A. Bauer, N.D. Fessner, D.L. Dunklemann, O. Bob-Egbe, H.S. Rzepa, T. Bürgi, J. Richardson and A.C. Spivey Angewandte Chemie International Edition, 56 21 , 2017, p5760-5764

Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics G. Licari, L. Cwiklik, P. Jungwirth and E. Vauthey Langmuir, 33 14 , 2017, p3373-3383

A highly stable sodium solid-state electrolyte based on a dodeca/deca-borate equimolar mixture LA. Duchêne, R.-S. Kühnel, D. Rentsch, A. Remhof, H. Hagemann and C. Battaglia ChemComm, 53 30 , 2017, p4195-4198

Probe dependence on polar solvation dynamics from fs broadband fluorescence T. Kumpulainen, A. Rosspeintner and E. Vauthey Physical Chemistry Chemical Physics, 19 13 , 2017, p8815-8825

An alternative approach to the synthesis of NaB3H8 and Na2B12H12 for solid electrolyte applications R. Moury, A. Gigante and H. Hagemann International Journal of Hydrogen Energy, 42 35 , 2017, p22417-22421

Looking at Photoinduced Charge Transfer Processes in the IR: Answers to Several Long-Standing Questions B. Dereka, M. Koch and E. Vauthey Accounts of Chemical Research, 60 2 , 2017, p426-434

Mechanosensitivity of polydiacetylene with a phosphocholine headgroup R.D. Ortuso, U. Cataldi and K. Sugihara Soft Matter, 13 8 , 2017, p1728-1736

Simulations of the Ultrafast Transient Absorption Dynamics of a Donor–Acceptor Biaryl in Solution R.G. Fedunov, A.V. Plotnikova, A.I. Ivanov and E. Vauthey The Journal of Physical Chemistry A, 121 2 , 2017, p471-481

Original oxo-centered bismuth oxo-arsenates; Critical effect of PO4 for AsO4 substitution J. Olchowka, M. Colmont, A. Aliev, T. Tran, P. Shiv Halasyamani, H. Hagemann and O. Mentré CrystEngComm, 19 , 2017, p936-945

Ultrafast Elementary Photochemical Processes of Organic Molecules in Liquid Solution T. Kumpulainen, B. Lang, A. Rosspeintner and E. Vauthey Chemical Reviews, 117 16 , 2017, p10826-10939

A biocompatible macromolecular two-photon initiator based on hyaluronan M. Tromayer, P. Gruber, M. Markovic, A. Rosspeintner, E. Vauthey, H. Redl, A. Ovsianikov and R. Liska Polymer Chemistry, 8 2 , 2017, p451-460

Triggering the emission by the helical turn in thiadiazole-helicenes T. Biet, KA. Martin, J. Hankache, N. Hellou, A. Hauser, T. Bürgi, N. Vanthuyne, T. Aharon, M. Caricato, J. Crassous and N. Avarvari Chemistry - A European Journal, 23 2 , 2017, p437-446

Ultrafast transient IR spectroscopy and DFT calculations of ruthenium(II) polypyridyl complexes Q. Sun, B. Dereka, E. Vauthey, L.M. Lawson Daku and A. Hauser Chemical Science, 8 1 , 2017, p223-230

Femtosecond broadband fluorescence upconversion spectroscopy: Spectral coverage versus efficiency M. Gerecke, G. Bierhance, M. Gutmann, N.P. Ernsting and A. Rosspeintner Review of Scientific Instruments, 87 5 , 2016, p53115

Resonance Raman Optical Activity Spectra of Single-Walled Carbon Nanotube Enantiomers M. Magg, Y. Kadria-Vili, P. Oulevey, R.B. Weisman and T. Bürgi The Journal of Physical Chemistry Letters, 7 2 , 2016, p221-225

Doping Silver Increases the Au38(SR)24 Cluster Surface Flexibility B. Zhang and T. Bürgi The Journal of Physical Chemistry C, 120 8 , 2016, p4660-4666

Investigation of the thin film crystallization of a DNA copolymer hybrid composed of chitosan I.A. Safir, M. Chami, T. Buergi and C. Nardin Polymer International, 65 10 , 2016, p1165-1171

Control of the plasmonic resonance of a graphene coated plasmonic nanoparticle array combined with a nematic liquid crystal L. De Sio, U. Cataldi, T. Bürgi, N. Tabiryan and T.J. Bunning AIP Advances, 6 7 , 2016, p75114

In Situ ATR-FTIR Investigation of Photodegradation of 3,4-Dihydroxybenzoic Acid on TiO2 X. Hu and T. Bürgi Catalysis Letters, 146 11 , 2016, p2215-2220

Vibrational Coupling Modulation in n- Alkanethiolate Protected Au25(SR)180 Clusters B. Varnholt, M.J. Guberman-Pfeffer, P. Oulevey, S. Antonello, T. Dainese, J.A.A. Gascón, T. Bürgi and F. Maran The Journal of Physical Chemistry C, 120 44 , 2016, p25378-25386

Optical control of plasmonic heating effects using reversible photo-alignment of nematic liquid crystals G. Palermo, U. Cataldi, L. De Sio, T. Bürgi, N. Tabiryan and C. Umeton Applied Physics Letters, 109 , 2016, p191906

Self-assembled Lipid Structures as Model Systems for Studying Electrical and Mechanical Properties of Cell Membranes K. Sugihara Chimia, 70 11 , 2016, p805-809

Room Temperature Magnetic Switchability Assisted by Hysteretic Valence Tautomerism in a Layered Two Dimensional Manganese-Radical Coordination Framework A. Lannes, Y. Suffren, J.B. Tommasino, R. Chiriac, F.A. Toche, L. Khrouz, F. Molton, C. Duboc, I. Kieffer, J.-L. Hazemann, C. Reber, A. Hauser and D. Luneau Journal of the American Chemical Society, 138 50 , 2016, p16493-16501

Physicochemical and Electronic Properties of Cationic [6]Helicenes: from Chemical and Electrochemical Stabilities to Far-Red (Polarized) Luminescence J. Bosson, G.M. Labrador, S. Pascal, F.A.-A. Miannay, O. Yushchenko, H. Li, L. Bouffier, N. Sojic, R.C. Tovar, G. Muller, D. Jacquemin, A.A.D. Laurent, B. Le Guennic, E. Vauthey and JA.A. Lacour Chemistry - A European Journal, 22 51 , 2016, p18394-18403

Symmetry-Breaking Charge Transfer and Hydrogen Bonding: Toward Asymmetrical Photochemistry B. Dereka, A. Rosspeintner, M. Krzeszewski, D.T. Gryko and E. Vauthey Angewandte Chemie International Edition, 55 50 , 2016, p15624-15628

Fluorescence quantum yield rationalized by the magnitude of the charge transfer in π-conjugated terpyridine derivatives M. Humbert-Droz, C. Piguet and T.A. Wesolowski Physical Chemistry Chemical Physics, 18 42 , 2016, p29387-29394

Comment on "Observation of the Marcus Inverted Region for Bimolecular Photoinduced Electron-Transfer Reactions in Viscous Media" G. Angulo, A. Rosspeintner, M. Koch and E. Vauthey Journal of Physical Chemistry B, 120 36 , 2016, p9800-9803

Electron transfer across germanium - polyelectrolyte - gold nanoparticle interface: convenient detection and application for sensing H. Ghosh, A. Bouhekka and T. Buergi Phys. Chem. Chem. Phys., 18 38 , 2016, p26942-26948

Configurationally Stable Doubly Bridged Biphenyl Azocines through Copper-Catalyzed Double Carbene Insertions into the Corresponding Azepines S. Harthong, E. Brun, S.A. Grass, CA. Besnard, T. Bürgi and JA.A. Lacour Synthesis, 48 19 , 2016, p3254-3262

Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity P. Oulevey, S. Luber, B. Varnholt and T. Bürgi Angewandte Chemie International Edition, 55 39 , 2016, p11787-11790

Gold Nanowire Fabrication with Surface-Attached Lipid Nanotube Templates K. Jajcevic, M. Chami and K. Sugihara Small, 12 35 , 2016, p4830-4836

Silver migration between Au38 (SC2H4Ph)24 and doped AgxAu38-x(SC2H4Ph)24 nanoclusters B. Zhang, G. Salassa and T. Bürgi ChemComm, 52 59 , 2016, p9205-9207

Study of switching in spin transition compounds within the mechanoelastic model with realistic parameters C. Enachescu and A. Hauser Physical Chemistry Chemical Physics, 18 30 , 2016, p20591-20599

Halide Free M(BH4)2 (M = Sr, Ba, and Eu) Synthesis, Structure, and Decomposition M. Sharma, E. Didelot, A. Spyratou, L.A.M. Lawson Daku, R. Cerný and H. Hagemann Inorganic Chemistry, 55 14 , 2016, p7090-7097

Twisted and tubular silica structures by anionic surfactant fibers encapsulation M. Chekini, L. Guénée, V. Marchionni, M. Sharma and T. Bürgi Journal of Colloid and Interface Science, 477 , 2016, p166-175

Cooperative Enhancement versus Additivity of Two-Photon-Absorption Cross Sections in Linear and Branched Squaraine Superchromophores H. Ceymann, A. Rosspeintner, M.H. Schreck, C. Mützel, A. Stoy, E. Vauthey and C. Lambert Phys. Chem. Chem. Phys., 18 24 , 2016, p16404-16413

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order S. Prager, A. Zech, F. Aquilante, A. Dreuw and T.A. Wesolowski The Journal of Chemical Physics, 144 20 , 2016, p204103

Isolation of atomically precise mixed ligand shell PdAu24 clusters A. Sels, N. Barrabés, S. Knoppe and T. Bürgi Nanoscale, 8 21 , 2016, p11130-11135

Taming Lanthanide-Centered Upconversion at the Molecular Level Y. Suffren, B. Golesorkhi, D. Zare, L. Guénée, H. Nozary, S.V. Eliseeva, S.A. Petoud, A. Hauser and C. Piguet Inorganic Chemistry, 55 20 , 2016, p9964-9972

Looking for the Origin of Allosteric Cooperativity in Metallopolymers L. Babel, T.N.Y. Hoang, L. Guénée, CA. Besnard, T.A. Wesolowski, M. Humbert-Droz and C. Piguet Chemistry - A European Journal, 22 24 , 2016, p8113-8123

Functionalized Cationic [4]Helicenes with Unique Tuning of Absorption, Fluorescence and Chiroptical Properties up to the Far-Red Range I.H. Delgado, S. Pascal, A. Wallabregue, R. Duwald, CA. Besnard, L. Guénée, C. Nançoz, E. Vauthey, R. Tovar, J. Lunkley, G. Muller and J. Lacour Chemical Science, 7 7 , 2016, p4685-4693

Reaction Pathways in Ca(BH4)2-NaNH2 and Mg(BH4)2-NaNH2 Hydrogen-rich Systems F. Morelle, L.H. Jepsen, T.R. Jensen, M. Sharma, H. Hagemann and Y. Filinchuk The Journal of Physical Chemistry C, 120 16 , 2016, p8428-8435

A theoretical study of the spectroscopic properties of B2H6 and of a series of Bx species (x = 1-12, y = 3-14, z = 0-2): From BH3 to B12H122- D. Sethio, L.A.M. Lawson Daku and H. Hagemann International Journal of Hydrogen Energy, 41 16 , 2016, p6814-6824

Combined Electrical and Optical Characterization of Polydiacetylene C. Girard-Reydet, R.D. Ortuso, M. Tsemperouli and K. Sugihara The Journal of Physical Chemistry B, 120 14 , 2016, p3511-3515

Direct Visualization of Excited-State Symmetry Breaking Using Ultrafast Time-Resolved Infrared Spectroscopy B. Dereka, A. Rosspeintner, Z. Li, R. Liska and E. Vauthey Journal of the American Chemical Society, 138 13 , 2016, p4643-4649

Spectroscopy and chemical bonding in transition metal complexes A. Hauser and C. Reber in "Structure and Bonding" Springer, 172 , 2016, p291-312

Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations A. Laktionov, E. Chemineau-Chalaye and T.A. Wesolowski Phys. Chem. Chem. Phys., 18 31 , 2016, p21069-21078

Photoinduced Electron Transfer in an Anthraquinone–[Ru(bpy)3]2+–Oligotriarylamine–[Ru(bpy)3]2+–Anthraquinone Pentad A.G. Bonn, O. Yushchenko, E. Vauthey and O.S. Wenger Inorganic Chemistry, 55 6 , 2016, p2894-2899

Characterization of Dimethylsulfoxide / Glycerol Mixtures: A Binary Solvent System for the Study of "Friction-Dependent" Chemical Reactivity G. Angulo, M. Brucka, M. Gerecke, GA. Grampp, D. Jeannerat, J. Milkiewicz, Y. Mitrev, C. Radzewicz, A. Rosspeintner, E. Vauthey and P. Wnuk Physical Chemistry Chemical Physics, 18 27 , 2016, p18460-18469

Thermal and concentration dependent energy transfer of Eu2+ in SrAl2O4 J. Bierwagen, S. Yoon, N. Gartmann, B. Walfort and H. Hagemann Optical Materials Express, 6 3 , 2016, p793

Selective Imaging of Late Endosomes with a pH-Sensitive Diazaoxatriangulene Fluorescent Probe A. Wallabregue, D. Moreau, P. Sherin, P.M. Lorente, Z. Jarolímová, E. Bakker, E. Vauthey, J. Gruenberg and JA.A. Lacour Journal of the American Chemical Society, 138 6 , 2016, p1752-1755

Fluorescent DNA probes at liquid/liquid interfaces studied by surface second harmonic generation G. Licari, P.-F.A. Brevet and E. Vauthey Physical Chemistry Chemical Physics, 18 4 , 2016, p2981-2992

Homogeneity properties of the embedding potential in frozen-density embedding theory A. Zech, F. Aquilante and T.A. Wesolowski Molecular Physics, 114 7-8 , 2016, p1199-1206

Directional Energy Transfer in Nanocrystals of [Ru(2,2'-bipyridine)3][NaCr(oxalate)3] E. Previtera, A. Tissot and A. Hauser European Journal of Inorganic Chemistry, 2016 13-14 , 2016, p1972-1979

Wavelength dependent loading of traps in the persistent phosphor SrAl2O4:Eu2+, Dy3+ H. Hagemann, D. Lovy, S. Yoon, S. Pokrant, N. Gartmann, B. Walfort and J. Bierwagen Journal of Luminescence, 170 1 , 2016, p299-304

Chirality transfer from gold nanocluster to adsorbate evidenced by vibrational circular dichroism I. Dolamic, B. Varnholt and T. Bürgi Nature Communications, 6 , 2015, p7117

Nonlinear Optical Properties of Thiolate-Protected Gold Clusters S. Knoppe, M. Vanbel, S. Van Cleuvenbergen, L. Vanpraet, T. Bürgi and T. Verbiest The Journal of Physical Chemistry C, 119 11 , 2015, p6221-6226

Amorphous Nanoparticle Assemblies by Bottom-Up Principles A. Cunningham, M. Chekini and T. Burgi in "Active Plasmonic Nanomaterials" Luciano de Sio, Pan Stanford, 2015, p101-103

Plasmonic coupling between nanostructures: from periodic and rigid to random and flexible systems U. Cataldi, R. Caputo, Y. Kurylyak, G. Klein, M. Chekini, C. Umeton and T. Burgi in "Active Plasmonic Nanomaterials" Luciano De Sio, Pan Stanford, 2015, p363-365

Plasmomechanics: A Colour-Changing Device Based on the Plasmonic Coupling of Gold Nanoparticles R. Caputo, U. Cataldi, T. Bürgi and C. Umeton Molecular Crystals and Liquid Crystals, 614 1 , 2015, p20-29

Preparation of Anisotropic and Oriented Particles on a Flexible Substrate M. Chekini, U. Cataldi, P. Maroni, L. Guénée, R. Cerný and T. Bürgi Langmuir, 31 48 , 2015, p13221-13229

Fluorescence enhancement in large-scale self-assembled gold nanoparticle double arrays M. Chekini, R. Filter, J. Bierwagen, A. Cunningham, C. Rockstuhl and T. Bürgi Journal of Applied Physics, 118 23 , 2015, p233107

Turn-On Sulfide π Donors: An Ultrafast Push for Twisted Mechanophores Q. Verolet, A. Rosspeintner, S. Soleimanpour, N. Sakai, E. Vauthey and S. Matile Journal of the American Chemical Society, 137 50 , 2015, p15644-15647

Structure-Property Studies of P-Triarylamine-Substituted Dithieno[3,2-b:2',3'-d]phospholes H. Puntscher, P. Kautny, B. Stoeger, A. Tissot, C. Hametner, H. Hagemann, J. Fröhlich, T. Baumgartner and D. Lumpi RSC Advances, 5 114 , 2015, p93797-93807

Orthogonality of embedded wave functions for different states in frozen-density embedding theory A. Zech, F. Aquilante and T.A. Wesolowski The Journal of Chemical Physics, 143 16 , 2015, p164106

ChemInform Abstract: A Mild and Efficient CH2-Extrusion Reaction for the Enantiospecific Synthesis of Highly Configurationally Stable Troeger Bases. S.A. Pujari, C. Besnard, T. Buergi and J. Lacour ChemInform, 46 43 , 2015

Characterization of Salophen Co(III) Acetate Ionophore for Nitrite Recognition G.A.A. Crespo, M.G. Afshar, N. Barrabés, M. Pawlak and E. Bakker Electrochimica Acta, 179 , 2015, p16-23

Pd2Au36(SR)24 cluster: structure studies B. Zhang, S. Kaziz, H. Li, D. Wodka, S. Malola, O.V. Safonova, M. Nachtegaal, C. Mazet, I. Dolamic, J. Llorca, E. Kalenius, L.M. Lawson Daku, H. Häkkinen, T. Buergi and N. Barrabes Nanoscale, 7 40 , 2015, p17012-17019

Quantitative Spectra–Structure Relations for Borohydrides V. D'Anna, L.A.M. Lawson Daku and H. Hagemann The Journal of Physical Chemistry C, 119 38 , 2015, p21868-21874

Properties of the gold—sulphur interface: from self-assembled monolayers to clusters T. Bürgi Nanoscale, 7 38 , 2015, p15553-15567

Modulation of Active Sites in Supported Au38(SC2H4Ph)24 Cluster Catalysts: Effect of Atmosphere and Support Material B. Zhang, S. Kaziz, H. Li, M. Gonzalez Hevia, D. Wodka, C.A. Mazet, T. Bürgi and N.A. Barrabés Rabanal The Journal of Physical Chemistry C, 119 20 , 2015, p11193-11199

Theoretical study of B12HnF(12-n)2- species M. Sharma, D. Sethio, V. D'Anna and H. Hagemann International Journal of Hydrogen Energy, 40 37 , 2015, p12721-12726

Bimodal Exciplex Formation in Bimolecular Photoinduced Electron Transfer Revealed by Ultrafast Time-Resolved Infrared Absorption M. Koch, G. Licari and E. Vauthey The Journal of Physical Chemistry B, 119 35 , 2015, p11846-11857

Ion Pair-π Interactions K. Fujisawa, M. Humbert-Droz, R. Letrun, E. Vauthey, T.A. Wesolowski, N. Sakai and S. Matile Journal of the American Chemical Society, 137 34 , 2015, p11047-11056

Synthesis of a Bimetallic Dodecaborate LiNaB12H12 with Outstanding Super Ionic Conductivity L. He, H.-W. Li, H. Nakajima, N. Tumanov, Y. Filinchuk, S.-J. Hwang, M. Sharma, H. Hagemann and E. Akiba Chemistry of Materials, 27 16 , 2015, p5483-5486

The influence of boric acid on improved persistent luminescence and thermal oxidation resistance of SrAl2O4:Eu2+ S. Yoon, J. Bierwagen, M. Trottmann, B. Walfort, N. Gartmann, A. Weidenkaff, H. Hagemann and S. Pokrant Journal of Luminescence, 167 , 2015, p126-131

Ultrafast Intersystem-Crossing Dynamics and Breakdown of the Kasha–Vavilov’s Rule of Naphthalenediimides O. Yushchenko, G. Licari, S. Mosquera-Vazquez, N. Sakai, S. Matile and E. Vauthey Journal of Physical Chemistry Letters, 6 11 , 2015, p2096-2100

Comparison of Charge-Transfer Dynamics of Naphthalenediimide Triads in Solution and π-Stack Architectures on Solid Surfaces O. Yushchenko, D. Villamaina, N. Sakai, S. Matile and E. Vauthey The Journal of Physical Chemistry C, 119 27 , 2015, p14999-15008

Di-hydrogen contact induced lattice instabilities and structural dynamics in complex hydride perovskites P. Schouwink, H. Hagemann, J.P. Embs, V. D'Anna and R. Cerný Journal of Physics: Condensed Matter, 27 26 , 2015, p265403

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure T.A. Wesolowski, S. Shedge and X. Zhou Chemical Reviews, 115 12 , 2015, p5891-5928

Access to Enantioenriched 2,3- and 2,5-Dihydrofurans with a Fully Substituted C2 Stereocenter by Pd-Catalyzed Asymmetric Intermolecular Heck Reaction G.M. Borrajo-Calleja, V. Bizet, T. Buergi and C. Mazet Chemical Science, 6 8 , 2015, p4807-4811

Remote stereoselective deconjugation of α,β-unsaturated esters by simple amidation reactions M. Vishe, R. Hrdina, A.I. Poblador-Bahamonde, CA. Besnard, L. Guénée, T. Buergi and J. Lacour Chemical Science, 6 8 , 2015, p4923-4928

Tetramethoxybenzene is a Good Building Block for Molecular Wires: Insights from Photoinduced Electron Transfer L.G. Heinz, O. Yushchenko, M. Neuburger, E. Vauthey and O.S. Wenger Journal of Physical Chemistry A, 119 22 , 2015, p5676-5684

A Mild and Efficient CH2-Extrusion Reaction for the Enantiospecific Synthesis of Highly Configurationally Stable Tröger Bases S.A. Pujari, CA. Besnard, T. Bürgi and JA.A. Lacour Angewandte Chemie International Edition, 54 26 , 2015, p7520-7523

Excited state interactions between the chiral Au38L24 cluster and covalently attached porphyrin B. Varnholt, R. Letrun, J.J. Bergkamp, Y. Fu, O. Yushchenko, S. Decurtins, E. Vauthey, S.-X. Liu and T. Buergi Phys. Chem. Chem. Phys., 17 , 2015, p14788-14795

Electron-deficient fullerenes in triple-channel photosystems J. López-Andarias, A. Bolag, C. Nançoz, E. Vauthey, C. Atienza, N. Sakai, N. Martín and S. Matile ChemComm, 51 35 , 2015, p7543-7545

Structural, Photophysical and Magnetic Properties of Transition Metal Complexes Based on the Dipicolylamino-chloro-1,2,4,5-tetrazine Ligand I. Nazarenko, F. Pop, Q. Sun, A. Hauser, F. Lloret, M. Julve, A. El-Ghayoury and N. Avarvari Dalton Transactions, 44 19 , 2015, p8855-8866

Analysis of first order reversal curves in the thermal hysteresis of spin-crossover nanoparticles within the mechanoelastic model L. Stoleriu, A. Stancu, P. Chakraborty, A. Hauser and C. Enachescu Journal of Applied Physics, 117B , 2015, p307

Discrete polynuclear manganese(II) complexes with thiacalixarene ligands: synthesis, structures and photophysical properties Y. Suffren, N. O'Toole, A. Hauser, E. Jeanneau, A. Brioude and C. Desroches Dalton Transactions, 44 17 , 2015, p7991-8000

Magnetic properties of the tetragonal RCuGa3 (R=Pr, ND and Gd) single crystals R. Nagalakshmi, R. Kulkarni, S.K. Dhar, A. Thamizhavel, V. Krishnakumar, M. Reiffers, I. Curlik, H. Hagemann, D. Lovy and S. Nallamuthu Journal of Magnetism and Magnetic Materials, 386 , 2015, p37-43

Freely drawn single lipid nanotube patterns K. Sugihara, A. Rustom and J.P. Spatz Soft Matter, 11 10 , 2015, p2029-2035

Fluorescent Flippers for Mechanosensitive Membrane Probes M.D. Molin, Q. Verolet, A. Colom, R. Letrun, E. Derivery, M. Gonzalez-Gaitan, E. Vauthey, A.A. Roux, N. Sakai and S. Matile Journal of the American Chemical Society, 137 2 , 2015, p568-571

Directional Energy Migration in Nanoparticles of Crystalline Metal Complexes E. Previtera, A. Tissot, R.W. Johns and A. Hauser Advanced Materials, 27 11 , 2015, p1832-1836

Mapping the Ultrafast Changes of Continuous Shape Measures in Photoexcited Spin Crossover Complexes without Long-Range Order S.E. Canton, X. Zhang, L.M. Lawson Daku, Y. Liu, J. Zhang and S. Alvarez The Journal of Physical Chemistry C, 119 6 , 2015, p3322-3330

Dynamic Jahn-Teller Effect in the Metastable High-Spin State of Solvated [Fe(terpy)2]2+ X. Zhang, L.M. Lawson Daku, J. Zhang, K. Suarez-Alcantara, G. Jennings, C.A. Kurtz and S.E. Canton The Journal of Physical Chemistry C, 119 6 , 2015, p3312-3321

Rigid Urea and Self-Healing Thiourea Ethanolamine Monolayers C. Stefaniu, P.-LA. Zaffalon, A. Carmine, Q. Verolet, S. Fernandez, T.A. Wesolowski, G. Brezesinski and A. Zumbuehl Langmuir, 31 4 , 2015, p1296-1302

Temperature and Host dependence of the transition interference between f-f and f-d transitions of Sm2+ in matlockites P. Pal, H. Hagemann, H. Bill and J. Zhang Journal of Luminescence, 161 , 2015, p323-329

Modulation of the charge transfer and photophysical properties in non-fused tetrathiafulvalene-benzothiadiazole derivatives F. Pop, S. Seifert, J. Hankache, J. Ding, A. Hauser and N. Avarvari Organic & Biomolecular Chemistry, 13 , 2015, p1040-1047

Structural Investigation of the High Spin→Low Spin Relaxation Dynamics of the Porous Coordination Network [Fe(pz)Pt(CN)4] · 2.6 H2O T. Delgado, A. Tissot, CA. Besnard, L. Guénée, P. Pattison and A. Hauser Chemistry - A European Journal, 21 9 , 2015, p3664-3670

Controlling singlet–triplet splitting in carbazole–oxadiazole based bipolar phosphorescent host materials P. Kautny, Z. Wu, B. Stöger, A. Tissot, E. Horkel, J. Chen, D. Ma, H. Hagemann, J. Fröhlich and D. Lumpi Organic electronics, 17 , 2015, p216-228

Europium-Doped Ba7F12Cl2, a Single Component Near-UV Excited Tunable White Phosphor H. Hagemann, H. Bill, J.M. Rey, F. Kubel, L. Calame and D. Lovy The Journal of Physical Chemistry C, 119 1 , 2015, p141-147

Isotope Exchange Reactions in Ca(BH4)2 M. Sharma, D. Sethio, V. D'Anna, J.C. Fallas, P. Schouwink, R. Cerný and H. Hagemann Journal of Physical Chemistry C, 119 1 , 2015, p29-32

Electron, Hole, Singlet, and Triplet Energy Transfer in Photoexcited Porphyrin-Naphthalenediimide Dyads O. Yushchenko, R.V. Hangarge, S. Mosquera-Vazquez, S. Boshale and E. Vauthey Journal of Physical Chemistry B, 119 24 , 2015, p7308-7320

Substituent and Solvent Effects on the Excited State Deactivation Channels in Anils and Boranils J. Dobkowski, P. Wnuk, J. Buczynska, M. Pszona, G. Orzanowska, D. Frath, G. Ulrich, J. Massue, S. Mosquera-Vázquez, E. Vauthey, C. Radzewicz, R. Ziessel and J. Waluk Chemistry - A European Journal, 21 3 , 2015, p1312-1327

Smaller than a nanoparticle with the design of discrete polynuclear molecular complexes displaying near-infrared to visible upconversion D. Zare, Y. Suffren, L. Guénée, S.V. Eliseeva, H. Nozary, L. Aboshyan-Sorgho, S.A. Petoud, A. Hauser and C. Piguet Dalton Transactions, 44 6 , 2015, p2529-2540

Excited-State Dynamics of 3-Hydroxyflavone Anion in Alcohols B. Dereka, R. Letrun, D. Svechkarev, A. Rosspeintner and E. Vauthey The Journal of Physical Chemistry B, 119 6 , 2015, p2434-2443

On the Role of Ligand-Field States for the Photophysical Properties of Ruthenium(II) Polypyridyl Complexes Q. Sun, S. Mosquera-Vazquez, Y. Suffren, J. Hankache, N. Amstutz, L.A.M. Lawson Daku, E. Vauthey and A. Hauser Coordination Chemistry Reviews, 282-283 , 2015, p87-99

Chirality in Thiolate-Protected Gold Clusters S. Knoppe and T. Bürgi Accounts of Chemical Research, 47 4 , 2014, p1318-1326

Chiral Phase Transfer and Enantioenrichment of Thiolate-Protected Au 102 Clusters S. Knoppe, O.A. Wong, S. Malola, H. Häkkinen, T. Bürgi, T. Verbiest and C.J. Ackerson Journal of the American Chemical Society, 136 11 , 2014, p4129-4132

Stacked and Tunable Large-Scale Plasmonic Nanoparticle Arrays for Surface-Enhanced Raman Spectroscopy S. Mühlig, D. Cialla, A. Cunningham, A. März, K. Weber, T. Bürgi, F. Lederer and C. Rockstuhl The Journal of Physical Chemistry C, 118 19 , 2014, p10230-10237

Growing gold nanoparticles on a flexible substrate to enable simple mechanical control of their plasmonic coupling U. Cataldi, R. Caputo, Y. Kurylyak, GA. Klein, M. Chekini, C. Umeton and T. Bürgi Journal of Materials Chemistry C, 2 37 , 2014, p7927

Steroid Receptor RNA Activator (SRA) Modification by the Human Pseudouridine Synthase 1 (hPus1p): RNA Binding, Activity, and Atomic Model T. Huet, F.A.-A. Miannay, J.R. Patton, S.A. Thore and P.C. Driscoll PLoS ONE, 9 4 , 2014

Convergent Synthesis, Resolution, and Chiroptical Properties of Dimethoxychromenoacridinium Ions JA.A. Gouin, T. Bürgi, L. Guénée and JA.A. Lacour Organic Letters, 16 14 , 2014, p3800-3803

Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153 S.V. Shedge, X. Zhou and T.A. Wesolowski Chimia, 68 9 , 2014, p609-614

Crystal-clear - The '2014 Most Superlative Crystal Growth Contest' for School Classes D. Perret, H. Hagemann, R. Cerny, C. Renner, E. Giannini, L. Guénée, CA. Besnard, D. Gérard and L. Windels Chimia, 68 12 , 2014, p893-895

Structure and properties of complex hydride perovskite materials P. Schouwink, M.B. Ley, A. Tissot, H. Hagemann, T.R. Jensen, L.A. Smrcok and R. Cerný Nature Communications, 5 , 2014, p5706

Excited State and Injection Dynamics of Triphenylamine Sensitizers Containing a Benzothiazole Electron-Accepting Group on TiO2 and Al2O3 Thin Films M. Fakis, P. Hrobárik, O. Yushchenko, I. Sigmundová, M. Koch, A. Rosspeintner, E. Stathatos and E. Vauthey The Journal of Physical Chemistry C, 118 49 , 2014, p28509-28519

Single Crystal EPR Studies of Radicals Produced by Radiolysis of Organophosphorus Compounds M. Geoffroy in "Applications of EPR in Radiation Research" Anders Lund - Masaru Shiotani Eds., Springer, 2014, p33-66

Complementary Surface Second Harmonic Generation and Molecular Dynamics Investigation of the Orientation of Organic Dyes at a Liquid/Liquid Interface D. Svechkarev, D. Kolodezny, S. Mosquera-Vázquez and E. Vauthey Langmuir, 30 46 , 2014, p13869-13876

Bimolecular photoinduced electron transfer reactions in liquids under the gaze of ultrafast spectroscopy A. Rosspeintner and E. Vauthey Phys. Chem. Chem. Phys., 16 , 2014, p25741-25754

Copper-Catalyzed Propargylic Substitution of Dichloro Substrates: Enantioselective Synthesis of Trisubstituted Allenes and Formation of Propargylic Quaternary Stereogenic Centers H. Li, D. Grassi, L. Guénée, T. Bürgi and A. Alexakis Chemistry - A European Journal, 20 50 , 2014, p16694-16706

Enantioselective Catalytic Fluorinative Aza-semipinacol Rearrangement F. Romanov-Michailidis, M. Pupier, CA. Besnard, T. Bürgi and A. Alexakis Organic Letters, 16 19 , 2014, p4988-4991

CO2-promoted hydrolysis of KBH4 for efficient hydrogen co-generation I. Dovgaliuk, H. Hagemann, T. Leyssens, M. Devillers and Y. Filinchuk International Journal of Hydrogen Energy, 39 34 , 2014, p19603-19608

Synthesis and Crystal Structures of a Stable, a Metastable and a High Temperature Modification of Pb2NaIO6 F. Kubel, M. Pantazi, N. Wandl and H. Hagemann Zeitschrift für anorganische und allgemeine Chemie, 640 15 , 2014, p3184-3189

Racemization of chiral Pd2Au36(SC2H4Ph)24: Doping increases the flexibility of the cluster surface N. Barrabes, B. Zhang and T. Burgi Journal of the American Chemical Society, 136 41 , 2014, p14361-14364

Ab initio Structure Determination of Barium Periodate, Ba5I2O12, from Powder XRD Data F. Kubel, M. Pantazi and H. Hagemann Zeitschrift für anorganische und allgemeine Chemie, 640 15 , 2014, p3074-3077

Where does the Raman optical activity of [Rh(en)3]3+ come from? Insight from a combined experimental and theoretical approach M. Humbert-Droz, P. Oulevey, L.A.M. Lawson Daku, S. Luber, H. Hagemann and T. Bürgi Phys. Chem. Chem. Phys., 16 42 , 2014, p23260-23273

Modular Synthesis of pH-Sensitive Fluorescent Diaza[4]helicenes A. Wallabregue, P. Sherin, J. Guin, CA. Besnard, E. Vauthey and JA.A. Lacour European Journal of Organic Chemistry, 29 , 2014, p6431-6438

Nonuniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding Theory S.V. Shedge and T.A. Wesolowski ChemPhysChem, 15 15 , 2014, p3291-3300

Synthesis and Self-Assembly of a DNA Molecular Brush D. Kedracki, M. Chekini, P. Maroni, H. Schlaad and C. Nardin Biomacromolecules, 15 9 , 2014, p3375-3382

Anion-π and Cation-π Interactions on the Same Surface K. Fujisawa, CA. Beuchat, M. Humbert-Droz, A. Wilson, T.A. Wesolowski, J. Mareda, N. Sakai and S. Matile Angewandte Chemie International Edition, 53 42 , 2014, p11266-11269

Direct coupling of carbenium ions with indoles and anilines for the synthesis of cationic π-conjugated dyes RA. Vanel, F.A.-A. Miannay, E. Vauthey and J. Lacour ChemComm, 50 81 , 2014, p12169-12172

Excited-State Dynamics of an Environment-Sensitive Push–Pull Diketopyrrolopyrrole: Major Differences between the Bulk Solution Phase and the Dodecane/Water Interface S. Richert, S. Mosquera Vazquez, M. Grzybowski, D.T. Gryko, A. Kyrychenko and E. Vauthey Journal of Physical Chemistry B, 118 33 , 2014, p9952-9963

An IR modulator based on the self-assembly of gold nanoparticles on germanium T. Buergi, H. Ghosh and A. Bouhekka Physical Chemistry Chemical Physics, 16 36 , 2014, p19402-19407

Light-induced spin-state switching in the mixed crystal series of the 2D coordination network {[Zn1-xFex(bbtr)3](BF4)2}: optical spectroscopy and cooperative effects P. Chakraborty, C. Enachescu, A. Humair, L. Egger, T. Delgado, A. Tissot, L. Guénée, CA. Besnard, R. Bronisz and A. Hauser Dalton Transactions, 43 47 , 2014, p17786-17796

Atomic shell structure from the Single-Exponential Decay Detector P. De Silva, J. Korchowiec and T.A. Wesolowski The Journal of Chemical Physics, 140 16 , 2014, p164301

Embedding potentials for excited states of embedded species T.A. Wesolowski The Journal of Chemical Physics, 140 18 , 2014, p18

[CpRu]-Catalyzed Carbene Insertions into Epoxides: 1,4-Dioxene Synthesis through SN1-Like Chemistry with Retention of Configuration T. Achard, C. Tortoreto, A.I. Poblador-Bahamonde, L. Guénée, T. Bürgi and JA.A. Lacour Angewandte Chemie International Edition, 53 24 , 2014, p6140-6144

Improved persistent luminescence of CaTiO3:Pr by fluorine substitution and thermochemical treatment S. Yoon, E.H. Otal, A.E. Maegli, L. Karvonen, S.K. Matam, S.G. Ebbinghaus, B. Walfort, H. Hagemann, S. Pokrant and A. Weidenkaff Journal of Alloys and Compounds, 613 , 2014, p338-343

Structural Information on the Au-S Interface of Thiolate-Protected Gold Clusters: A Raman Spectroscopy Study B. Varnholt, P. Oulevey, S. Luber, C. Kumara, A. Dass and T. Bürgi The Journal of Physical Chemistry C, 118 18 , 2014, p9604-9611

Excitation Wavelength Dependence of the Dynamics of Bimolecular Photoinduced Electron Transfer Reactions R. Letrun and E. Vauthey The Journal of Physical Chemistry Letters, 5 10 , 2014, p1685-1690

Excited-State Dynamics of Rhodamine 6G in Aqueous Solution and at the Dodecane/Water Interface M. Fedoseeva, R. Letrun and E. Vauthey The Journal of Physical Chemistry B, 118 19 , 2014, p5184-5193

FTIR spectra of inorganic borohydrides V. D’Anna, A. Spyratou, M. Sharma and H. Hagemann Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 128 , 2014, p902-906

Anisotropic magnetic, transport and thermodynamic properties of novel tetragonal Ce2RhGa12 compound S. Nallamuthu, T.P. Rashid, V. Krishnakumar, CA. Besnard, H. Hagemann, M. Reiffers and R. Nagalakshmi Journal of Alloys and Compounds, 604 , 2014, p379-383

The role of ligand-field states in the ultrafast photophysical cycle of the prototypical iron(II) spin-crossover compound [Fe(ptz)6](BF4)2 A. Marino, P. Chakraborty, M. Servol, M. Lorenc, E. Collet and A. Hauser Angewandte Chemie International Edition, 53 15 , 2014, p3863-3867

Exciplex Formation in Bimolecular Photoinduced Electron-Transfer Investigated by Ultrafast Time-Resolved Infrared Spectroscopy M. Koch, R. Letrun and E. Vauthey Journal of the American Chemical Society, 136 10 , 2014, p4066-4074

Probing the Anisotropic Distortion of Photoexcited Spin Crossover Complexes with Picosecond X‑ray Absorption Spectroscopy S.E. Canton, X. Zhang, L.A.M. Lawson Daku, A.L. Smeigh, J. Zhang, Y. Liu, C.-J. Wallentin, K. Attenkofer, G. Jennings, C.A. Kurtz, D. Gosztola, K. Wärnmark, A. Hauser and V. Sundström Journal of Physical Chemistry C, 118 8 , 2014, p4536-4545

Excitation wavelength dependence of the charge separation pathways in tetraphorphyrin-naphthalene diimide pentads D. Villamaina, M. Kelson, S. Bhosale and E. Vauthey Physical Chemistry Chemical Physics, 16 11 , 2014, p5188-5200

Spectral Tuning of Rhodopsin and Visual Cone Pigments X. Zhou, D. Sundholm, T.A. Wesolowski and V.R.I. Kaila Journal of the American Chemical Society, 136 7 , 2014, p2723-2726

Oxadiazole based bipolar host materials employing planarized triarylamine donors for RGB PHOLEDs with low efficiency roll-off P. Kautny, D. Lumpi, Y. Wang, A. Tissot, J. Bintinger, E. Horkel, B. Stoeger, C. Hametner, H. Hagemann, D. Ma and J. Fröhlich Journal of Materials Chemistry C, 2 11 , 2014, p2069-2081

Bimolecular Photoinduced Electron Transfer Beyond the Diffusion Limit: The Rehm-Weller Experiment Revisited with Femtosecond Time-Resolution A. Rosspeintner, G. Angulo and E. Vauthey Journal of the American Chemical Society, 136 5 , 2014, p2026-2032

Vapor pressure measurements of Mg(BH4)2 using Knudsen torsion effusion thermo graphic method L.-N.N. Nforbi, A. Talekar, K.H. Lau, R. Chellapa, W.-M. Chien, D. Chandra, H. Hagemann, Y. Filinchuk, J.-C. Zhao and A. Levchenko International Journal of Hydrogen Energy, 39 5 , 2014, p2175-2186

How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations? M. Humbert-Droz, X. Zhou, S.V. Shedge and T.A. Wesolowski Theoretical Chemistry Accounts, 133 1 , 2014, p1405

Large π-Conjugated Chromophores Derived from Tetrathiafulvalene H. Jia, J. Ding, A. Hauser, S. Decurtins and S.-X. Liu Asian Journal of Organic Chemistry, 3 2 , 2014, p198-202

Discriminability of tryptophan containing dipeptides using quantum control S. Afonina, O. Nenadl, A. Rondi, L. Bonacina, J. Extermann, D. Kiselev, I. Dolamic, T. Burgi and J.P. Wolf Applied Physics B, 111 4 , 2013, p541-549

Model-free Investigation of Ultrafast Bimolecular Chemical Reactions: Bimolecular Photo Induced Electron Transfer B. Lang, A. Rosspeintner and E. Vauthey EPJ Web of Conferences, 41 , 2013, p5041

Adsorption of Gold and Silver Nanoparticles on Polyelectrolyte Layers and Growth of Polyelectrolyte Multilayers: An In Situ ATR-IR Study H. Ghosh and T. Bürgi The Journal of Physical Chemistry C, 117 50 , 2013, p26652-26658

Modeling Transition Metal Complexes in the Frameworkof the Spin-Crossover Phenomenon: a DFT Perspective L.M. Lawson Daku Current Inorganic Chemistry, 3 3 , 2013, p242-259

Crystal structure solution of an elusive polymorph of Dibenzylsquaramide A. Portell, X. Alcobé, L.A.M. Lawson Daku, R. Cerny and R. Prohens Powder Diffraction, 28 S2 , 2013, p470-480

Near-Infrared to Visible Light-Upconversion in Molecules: From Dream to Reality Y. Suffren, D. Zare, S.V. Eliseeva, L. Guénée, H. Nozary, T.A. Lathion, L. Aboshyan-Sorgho, S.A. Petoud, A. Hauser and C. Piguet Journal of Physical Chemistry C, 117 51 , 2013, p26957-26963

A Pt(II) complex with both a phenanthroline and a tetrathiafulvalene-extended dithiolate ligand: Synthesis, crystal structure, electro-chemical and spectroscopic properties C. Jia, J. Ding, S.-X. Liu, G.A. Labat, A. Neels, A. Hauser and S. Decurtins Polyhedron, 55 , 2013, p87-91

Ultrafast Excited-State Dynamics of Donor-Acceptor Biaryls: Comparison between Pyridinium and Pyrylium Phenolates R. Letrun, M. Koch, M.L. Dekhtyar, V.V. Kurdyukov, A.I. Tolmachev, W. Rettig and E. Vauthey The Journal of Physical Chemistry A, 117 49 , 2013, p13112-13126

Excited-State Dynamics of Charged Dyes at Alkane/Water Interfaces in the Presence of Salts and Ionic Surfactants M. Fedoseeva, P. Fita and E. Vauthey Langmuir, 29 48 , 2013, p14865-14872

Acylgermanes: Photoinitiators and Sources for Ge-Centered Radicals. Insights into their Reactivity D. Neshchadin, A. Rosspeintner, M. Griesser, B. Lang, S. Mosquera-Vazquez, E. Vauthey, V. Gorelik, R. Liska, C. Hametner, B. Ganster, R. Saf, N. Moszner and G. Gescheidt Journal of the American Chemical Society, 135 46 , 2013, p17314-17321

Far-infrared spectra of well-defined thiolate-protected gold clusters I. Dolamic, B. Varnholt and T. Buergi Physical Chemistry Chemical Physics, 15 45 , 2013, p19561-19565

Time-Resolved Magnetic Field Effects Distinguish Loose Ion Pairs from Exciplexes S. Richert, A. Rosspeintner, S. Landgraf, GA. Grampp, E. Vauthey and D.R. Kattnig Journal of the American Chemical Society, 113 40 , 2013, p15144-15152

Ligand exchange Reaction on Au38(SR)24, Separation of Au38(SR)23(SR')1 Regioisomers and Migration of Thiolates L. Beqa, D. Dechamps, S. Perrio, A.-C. Gaumont, S. Knoppe and T. Bürgi The Journal of Physical Chemistry C, 117 41 , 2013, p21619-21625

Molecular Dynamics Simulations of Liquid Phase Interfaces: Understanding the Structure of the Glycerol/Water–Dodecane System F.R. Beierlein, A.M. Krause, C.M. Jäger, P. Fita, E. Vauthey and T. Clark Langmuir, 29 38 , 2013, p11898-11907

Structures and Chiroptical Properties of the BINAS-monosubstituted Au38(SCH3)24 cluster B. Molina, A. Sánchez-Castillo, S. Knoppe, I.L Garzon, T. Bürgi and A. Tlahuice-Flores Nanoscale, 5 22 , 2013, p10956-10962

Electronic Structure and Optical Properties of the Thiolate-Protected Au28(SMe)20 Cluster S. Knoppe, S. Malola, L. Lehtovaara, T. Bürgi and H. Häkkinen Journal of Physical Chemistry A, 117 40 , 2013, p10526-10533

Experimental Evidence of Ultrafast Quenching of the 3MLCT Luminescence in Ruthenium(II) Tris-bipyridyl Complexes via a 3dd State Q. Sun, S. Mosquera-Vazquez, L.M. Lawson Daku, L. Guénée, H.A. Goodwin, E. Vauthey and A. Hauser Journal of the American Chemical Society, 135 37 , 2013, p13660-13663

Hydrogen-fluorine exchange in NaBH4-NaBF4 L. Rude, U. Filso, V. D'Anna, A. Spyratou Stratmann, B. Richter, S. Hino, O. Zavorotynska, M. Baricco, M.H. Sørby, B.C. Hauback, H. Hagemann, F. Besenbacher, JA. Skibsted and T.R. Jensen Physical Chemistry Chemical Physics, 15 , 2013, p18185-18194

Experimental Evidence of the Relevance of Orientational Correlations in Photoinduced Bimolecular Reactions in Solution G. Angulo, A. Cuetos, A. Rosspeintner and E. Vauthey The Journal of Physical Chemistry A, 117 36 , 2013, p8814-8825

The fate of Au25(SR)18 clusters upon ligand exchange with binapthyl-dithiol: interstaple binding vs. decomposition S. Knoppe and T. Buergi Physical Chemistry Chemical Physics, 15 38 , 2013, p15816-15820

Book review: Spin-Crossover Materials. Properties and Applications. Edited by Malcolm A. Halcrow. A. Hauser Angewandte Chemie International Edition, 52 2 , 2013

On the flexibility of the gold-thiolate interface: Racemization of the Au40(SR)24 cluster B. Varnholt, I. Dolamic, S. Knoppe and T. Bürgi Nanoscale, 5 , 2013, p9568-9571

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2 G. Li Manni, D. Ma, F. Aquilante, J. Olsen and L. Gagliardi Journal of Chemical Theory and Computation, 9 8 , 2013, p3375-3384

Broadband ultraviolet-visible transient absorption spectroscopy in the nanosecond to microsecond time domain with sub-nanosecond time resolution B. Lang, S. Mosquera-Vazquez, D. Lovy, P. Sherin, V. Markovic and E. Vauthey Review of Scientific Instruments, 84 7 , 2013, p73107

Complexes with Redox-Active Ligands: Synthesis, Structure, and Electrochemical and Photophysical Behavior of the Ru(II) Complex with TTF-Annulated Phenanthroline L.K. Keniley, N. Dupont, L. Ray, J. Ding, K. Kovnir, J.M. Hoyt, A. Hauser and M. Shatruk Inorganic Chemistry, 52 14 , 2013, p8040-8052

Light Induced Bistability in the 2D Coordination Network {[Fe(bbtr)3](BF4)2}∞: Wavelength-Selective Addressing of Molecular Spin States P. Chakraborty, SA. Pillet, E.-E. Bendeif, C. Enachescu, R. Bronisz and A. Hauser Chemistry - A European Journal, 19 34 , 2013, p11418-11428

Stabilization of Thiolate-Protected Gold Clusters against Thermal Inversion: Diastereomeric Au38(SCH2CH2Ph)24-2x(R-BINAS)x S. Knoppe, S. Michalet and T. Bürgi Journal of Physical Chemistry C, 117 29 , 2013, p15354-15361

Determination of the molecular structure of the short-lived light-induced high-spin state in the spin-crossover compound [Fe(6-mepy)3tren](PF6)2 P. Chakraborty, A. Tissot, L. Peterhans, L. Guénée, CA. Besnard, P. Pattison and A. Hauser Physical Review B, 87 21 , 2013, p214306

Real-Time Observation of the Formation of Excited Radical Ions in Bimolecular Photoinduced Charge Separation: Absence of the Marcus Inverted Region Explained M. Koch, A. Rosspeintner, K. Adamczyk, B. Lang, J. Dreyer, E.T.J. Nibbering and E. Vauthey Journal of the American Chemical Society, 135 26 , 2013, p9843-9848

Comments on the article 'Direct conflict of Marcus theory with the law of conservation of energy' by X.-Q. Zhu and J.-D. Yang E. Vauthey Journal of Physical Organic Chemistry, 26 6 , 2013, p523-523

A modified cyclen azaxanthone ligand as a new fluorescent probe for Zn2+ H. Nouri, C. Cadiou, L.M. Lawson Daku, A. Hauser, S. Chevreux, I. Déchamps-Olivier, F. Lachaud, R. Ternane, M. Trabelsi-Ayadi, F.A. Chuburu and G. Lemercier Dalton Transactions, 42 , 2013, p12157-12164

Photoinduced Relaxation Dynamics in Iron(II) Spin-Crossover Nanoparticles: The Significance of Crystallinity P. Chakraborty, M.-L. Boillot, A. Tissot and A. Hauser Angewandte Chemie International Edition, 52 28 , 2013, p7139-7142

Stimuli Responsive Hybrid Magnets: Tuning the Photoinduced Spin-Crossover in Fe(III) Complexes Inserted into Layered Magnets M. Clemente-León, E. Coronado, M. López-Jordà, J.A.C. Waerenborgh, CA. Desplanches, H. Wang, J.-F.A. Létard, A. Hauser and A. Tissot Journal of the American Chemical Society, 135 23 , 2013, p8655-8667

Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD) P. De Silva, J. Korchowiec, N.J.S. Ram and T.A. Wesolowski Chimia, 67 4 , 2013, p253-256

Non-additive kinetic energy and potential in analytically solvable systems and their approximated counterparts T.A. Wesolowski and A. Savin in "Recent Progress in Orbital-free Density Functional Theory (Recent Advances in Computational Chemistry Vol. 6)" T.A. Wesolowski and Y.A. Wang Eds., World Scientific, 6 , 2013, p275-295

Semilocal approximations for the kinetic energy F. Tran and T.A. Wesolowski in "Recent Progress in Orbital-free Density Functional Theory (Recent Advances in Computational Chemistry Vol. 6)" T.A. Wesolowski and Y.A. Wang Eds., World Scientific, 6 , 2013, p429-442

Unusual molecular material formed through irreversible transformation and revealed by 4D electron microscopy R.M. Van der Veen, A. Tissot, A. Hauser and A.H. Zewail Physical Chemistry Chemical Physics, 15 20 , 2013, p7831

Chiroptical Properties of Intrinsically Chiral Thiolate-protected Gold Clusters S. Knoppe and T. Bürgi Chimia, 67 4 , 2013, p236-239

Single-nanoparticle phase transitions visualized by four-dimensional electron microscopy R.M. Van der Veen, O.-H. Kwon, A. Tissot, A. Hauser and A.H. Zewail Nature Chemistry, 5 5 , 2013, p395-402

The Periodate-Based Double Perovskites M2NaIO6 (M = Ca, Sr, and Ba) F. Kubel, N. Wandl, M. Pantazi, V. D'Anna and H. Hagemann Zeitschrift für anorganische und allgemeine Chemie, 639 6 , 2013, p892-898

Tetrathiafulvalene-1,3,5-triazines as (Multi)Donor-Acceptor Systems with Tunable Charge Transfer: Structural, Photophysical, and Theoretical Investigations F. Pop, F.A. Riobé, S. Seifert, T. Cauchy, J. Ding, N. Dupont, A. Hauser, M. Koch and N. Avarvari Inorganic Chemistry, 52 9 , 2013, p5023-5034

Ultrafast Photochemistry in Liquids A. Rosspeintner, B. Lang and E. Vauthey Annual Review of Physical Chemistry, 64 1 , 2013, p247-271

Chiral Selectivity in the Binding of [4]Helicene Derivatives to Double-Stranded DNA O. Kel, A. Fürstenberg, N. Mehanna, C. Nicolas, B.A. Laleu, M. Hammarson, B. Albinsson, J.A. Lacour and E. Vauthey Chemistry - A European Journal, 19 22 , 2013, p7173-7180

SiPM time resolution: From single photon to saturation S. Gundacker, E. Auffray, N. Di Vara, B. Frisch, H. Hillemanns, P. Jarron, B. Lang, T. Meyer, S. Mosquera-Vazquez, E. Vauthey and P. Lecoq Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 718 , 2013, p569-572

Photochemistry of aqueous solutions of kynurenic acid and kynurenine yellow E.A. Zelentsova, P.S. Sherin, O.A. Snytnikova, R. Kaptein, E. Vauthey and Y.P. Tsentalovich Photochemical and Photobiological Sciences, 12 3 , 2013, p546-558

Effect of Temperature and Pressure on Emission Lifetime of Sm2+ Ion Doped in MFX (M=Sr, Ba; X=Br, I) Crystals P. Pal, T. Penhouët, V. D'Anna and H. Hagemann Journal of Luminescence, 142 , 2013, p66-74

Study of Surfactant Alcohols with various Chemical Motives at the Hydrophilic/Hydrophobic Interface P.-L. Zaffalon, V. D'Anna, H. Hagemann and A. Zumbuehl RSC Advances, 3 20 , 2013, p7237-7244

Vibrational spectra and structure of borohydrides V. D'Anna, L.A.M. Lawson Daku and H. Hagemann Journal of Alloys and Compounds, 580 S1 , 2013

Synthesis and Redox and Photophysical Properties of Benzodifuran–Spiropyran Ensembles H. Li, J. Ding, S. Chen, C. Beyer, S.-X. Liu, H.-A. Wagenknecht, A. Hauser and S. Decurtins Chemistry - A European Journal, 19 20 , 2013, p6459-6466

Tetrathiafulvalene-s-tetrazine: versatile platform for donor-acceptor systems and multifunctional ligands F. Pop, J. Ding, L.A.M. Lawson Daku, A. Hauser and N. Avarvari RSC Advances, 3 , 2013, p3218-3221

Electron Transfer between Hydrogen-Bonded Pyridylphenols and a Photoexcited Rhenium(I) Complex W. Herzog, C. Bronner, S. Löffler, B. He, D. Kratzert, D. Stalke, A. Hauser and O.S. Wenger ChemPhysChem, 14 6 , 2013, p1168-1176

Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes A. Vargas, I. Krivokapic, A. Hauser and L.A.M. Lawson Daku Physical Chemistry Chemical Physics, 15 11 , 2013, p3752-3763

A Straightforward Synthesis and Structure-Activity Relationship of Highly Efficient Initiators for Two-Photon Polymerization Z. Li, N. Pucher, K. Cicha, J. Torgersen, S.C. Ligon, A. Ajami, W. Husinsky, A. Rosspeintner, E. Vauthey, S. Naumov, T. Scherzer, JA. Stampfl and R. Liska Macromolecules, 46 2 , 2013, p352-361

Ultrafast Long-Distance Excitation Energy Transport in Donor-Bridge-Acceptor Systems G. Duvanel, J. Grilj and E. Vauthey The Journal of Physical Chemistry A, 117 5 , 2013, p918-928

Improved photoluminescence and afterglow of CaTiO3:Pr3+ by ammonia treatment S. Yoon, E.H. Otal, A.E. Maegli, L. Karvonen, S.K. Matam, S. Riegg, S.G. Ebbinghaus, J.C. Fallas, H. Hagemann, B. Walfort, S. Pokrant and A. Weidenkaff Optical Materials Express, 3 2 , 2013, p248-259

Tetrathiafulvalene-Benzothiadiazoles as Redox-Tunable Donor-Acceptor Systems: Synthesis and Photophysical Study F. Pop, A. Amacher, N. Avarvari, J. Ding, L.M. Lawson Daku, A. Hauser, M. Koch, JA. Hauser, S.-X. Liu and S. Decurtins Chemistry - A European Journal, 19 7 , 2013, p2504-2514

Modular Synthesis, Orthogonal Post-Functionalization, Absorption, and Chiroptical Properties of Cationic [6]Helicenes F. Torricelli, J. Bosson, CA. Besnard, M. Chekini, T. Bürgi and JA.A. Lacour Angewandte Chemie International Edition, 52 6 , 2013, p1796-1800

Analysis of the Experimental Data for Pure and Diluted [FexZn1–x(bbtr)3](ClO4)2 Spin-Crossover Solids in the Framework of a Mechanoelastic Model P. Chakraborty, C. Enachescu and A. Hauser European Journal of Inorganic Chemistry, 2013 5-6 , 2013, p770-780

A Donor–Acceptor Tetrathiafulvalene Ligand Complexed to Iron(II): Synthesis, Electrochemistry, and Spectroscopy of [Fe(phen)2(TTF-dppz)](PF6)2 N. Dupont, Y.-F. Ran, S.-X. Liu, J. Grilj, E. Vauthey, S. Decurtins and A. Hauser Inorganic Chemistry, 52 1 , 2013, p306-312

Excited-state dynamics of porphyrin-naphthalenediimide-porphyrin triads D. Villamaina, S. Bhosale, S.J. Langford and E. Vauthey Physical Chemistry Chemical Physics, 15 4 , 2013, p1177-1187

A Comparison of Sensitized Ln(III) Emission using Pyridine- and Pyrazine-2,6-Dicarboxylates - Part II E.G Moore, J. Grilj, E. Vauthey and P. Ceroni Dalton Transactions, 42 6 , 2013, p2075-2083

First-Principles Simulation of Absorption Bands of Fluorenone in Zeolite L X. Zhou, T.A. Wesolowski, G. Tabacchi, E. Fois, G. Calzaferri and A.A Devaux Physical Chemistry Chemical Physics, 15 1 , 2013, p159-167

Effect of Pressure on the Free Ion and Crystal Field Parameters of Sm2+ in BaFBr and SrFBr Hosts P. Pal, T. Penhouët, V. D'Anna and H. Hagemann Journal of Luminescence, 134 , 2013, p678-685

Chromium(III)-trisoxalate, a versatile building block for luminescent materials M. Milos and A. Hauser Journal of Luminescence, 133 , 2013, p15-20

In Situ Reaction Monitoring Reveals a Diastereoselective Ligand Exchange Reaction between the Intrinsically Chiral Au38(SR)24 and Chiral Thiols S. Knoppe, R. Azoulay, A. Dass and T. Bürgi Journal of the American Chemical Society, 134 50 , 2012, p20302-20305

In situ ATR-IR spectroscopy study of adsorbed protein: Visible light denaturation of bovine serum albumin on TiO2 A. Bouhekka and T. Bürgi Applied Surface Science, 261 , 2012, p369-374

Au40(SR)24 Cluster as a Chiral Dimer of 8-Electron Superatoms: Structure and Optical Properties S.A. Malola, L. Lehtovaara, S. Knoppe, K.-J. Hu, R.E. Palmer, T. Bürgi and H.J. Häkkinen Journal of the American Chemical Society, 134 48 , 2012, p19560-19563

Heteroleptic FeII Complexes of 2,2′-Biimidazole and Its Alkylated Derivatives: Spin-Crossover and Photomagnetic Behavior H.V. Phan, P. Chakraborty, M. Chen, Y.M. Calm, K. Kovnir, L.K. Keniley, J.M. Hoyt, E.S. Knowles, CA. Besnard, M.W. Meisel, A. Hauser, C. Achim and M. Shatruk Chemistry - A European Journal, 18 49 , 2012, p15805-15815

Double active control of the plasmonic resonance of a gold nanoparticle array L. De Sio, A. Cunningham, V. Verrina, C.M. Tone, R. Caputo, T. Bürgi and C. Umeton Nanoscale, 4 24 , 2012, p7619-7623

Accurate Spin-State Energetics of Transition Metal Complexes: I. CCSD(T), CASPT2 and DFT Study of [M(NCH)6]2+ (M = Fe, Co) L.M. Lawson Daku, F. Aquilante, T.W. Robinson and A. Hauser Journal of Chemical Theory and Computation, 8 11 , 2012, p4216-4231

Exciting Bright and Dark Eigenmodes in Strongly Coupled Asymmetric Metallic Nanoparticle Arrays A. Cunningham, S. Mühlig, C. Rockstuhl and T. Bürgi Journal of Physical Chemistry C, 116 33 , 2012, p17746-17752

Tautomerization in 2,7,12,17-Tetraphenylporphycene and 9-Amino-2,7,12,17-tetraphenylporphycene: Influence of Asymmetry on the Direction of the Transition Moment P. Fita, M. Pszona, G. Orzanowska, D. Sánchez-García, S. Nonell, E. Vauthey and J. Waluk Chemistry - A European Journal, 18 41 , 2012, p13160-13167

Driving Force Dependence of Charge Recombination in Reactive and Nonreactive Solvents A. Rosspeintner, G. Angulo and E. Vauthey The Journal of Physical Chemistry A, 116 38 , 2012, p9473-9483

A Spectroscopic and Computational Study of a Photoinduced Cross-Dehydrogenative Coupling Reaction of a Stable Semiquinone Radical J. Grilj, T.K. Todorova, C. Yi, S.-X. Liu, E. Vauthey and S. Decurtins Chemistry - A European Journal, 18 43 , 2012, p13605-13608

Exact non-additive kinetic potentials in realistic chemical systems P. De Silva and T.A. Wesolowski The Journal of Chemical Physics, 137 9 , 2012, p94110

Dye Bonding to TiO2: In Situ Attenuated Total Reflection Infrared Spectroscopy Study, Simulations, and Correlation with Dye-Sensitized Solar Cell Characteristics B. Völker, F. Wölzl, T. Bürgi and D. Lingenfelser Langmuir, 28 31 , 2012, p11354-11363

Thermal and Light-Induced Spin Switching Dynamics in the 2D Coordination Network of {[Zn1-xFex(bbtr)3](ClO4)2}∞: The Role of Cooperative Effects P. Chakraborty, C. Enachescu, C. Walder, R. Bronisz and A. Hauser Inorganic Chemistry, 51 18 , 2012, p9714-9722

Excited-State Dynamics of Organic Dyes at Liquid/Liquid Interfaces M. Fedoseeva, S. Richert and E. Vauthey Langmuir, 28 , 2012, p11291-11301

Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function P. De Silva, J. Korchowiec and T.A. Wesolowski ChemPhysChem, 13 15 , 2012, p3462-3465

A Synthetic and Mechanistic Investigation of the Chromium Tricarbonyl-Mediated Masamune–Bergman Cyclization. Direct Observation of a Ground-State Triplet p-Benzyne Biradical K.E.O. Ylijoki, SA. Lavy, A. Fretzen, E.P. Kündig, T.A. Berclaz, GA. Bernardinelli and CA. Besnard Organometallics, 31 15 , 2012, p5396-5404

Optimizing Millisecond Time Scale Near-Infrared Emission in Polynuclear Chrome(III)-Lanthanide(III) Complexes L. Aboshyan-Sorgho, H. Nozary, A. Aebischer, J.-C.G. Bünzli, , K.R. Kittilstved, A. Hauser, S.V. Eliseeva, S.A. Petoud and C. Piguet Journal of the American Chemical Society, 134 30 , 2012, p12675-12684

Racemization of a chiral Nanoparticle evidences the Flexibility of the Gold-Thiolate Interface S. Knoppe, I. Dolamic and T. Bürgi Journal of the American Chemical Society, 134 31 , 2012, p13114-13120

Spurious Observation of the Marcus Inverted Region in Bimolecular Photoinduced Electron Transfer A. Rosspeintner, M. Koch, G. Angulo and E. Vauthey Journal of the American Chemical Society, 134 28 , 2012, p11396-11399

Excited-State Dynamics of Wurster's Salts J. Grilj, P. Buchgraber and E. Vauthey Journal of Physical Chemistry A, 116 28 , 2012, p7516-7522

Unravelling the Hydration Structure of ThX4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy R. Spezia, C. Beuchat, R. Vuilleumier, P. D'Angelo and L. Gagliardi The Journal of Physical Chemistry B, 116 22 , 2012, p6465-6475

Ultrafast Photoinduced Dynamics at Air/Liquid and Liquid/Liquid Interfaces S. Richert, M. Fedoseeva and E. Vauthey Journal of Physical Chemistry Letters, 3 12 , 2012, p1635-1642

Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis sets P. De Silva and T. Wesolowski Physical Review A, 85 3 , 2012, p32518

Separation of Enantiomers and CD Spectra of Au40(SCH2CH2Ph)24: Spectroscopic Evidence for Intrinsic Chirality S. Knoppe, I. Dolamic, A. Dass and T. Bürgi Angewandte Chemie International Edition, 51 30 , 2012, p7589-7591

Rapid screening of phytosterols in orange juice by solid-phase microextraction on polyacrylate fibre derivatisation and gas chromatographic-mass spectrometric SA. Balme and F.O. Gülaçar Food Chemistry, 132 1 , 2012, p613-618

Preparation and Spectroscopic Properties of Monolayer-Protected Silver Nanoclusters M. Farrag, M. Thämer, M. Tschurl, T. Bürgi and U. Heiz Journal of Physical Chemistry C, 116 14 , 2012, p8034-8043

Bimetallic Borohydrides in the System M(BH4)2–KBH4 (M = Mg, Mn): On the Structural Diversity P. Schouwink, V. D'Anna, M.B. Ley, L.A.M. Lawson Daku, B. Richter, T.R. Jensen, H. Hagemann and R. Cerný The Journal of Physical Chemistry C, 116 20 , 2012, p10829-10840

Strong non-linear effects in the chiroptical properties of the ligand-exchanged Au38 and Au40 clusters S. Knoppe, A. Dass and T. Bürgi Nanoscale, 4 14 , 2012, p4211-4216

First enantioseparation and circular dichroism spectra of Au38 clusters protected with achiral ligands I. Dolamic, S. Knoppe, A. Dass and T. Bürgi Nature Communications, 3 , 2012, p798

Asymmetric C(sp3)-H/C(Ar) coupling reactions. Highly enantio-enriched indolines via regiodivergent reaction of a racemic mixture D. Katayev, M. Nakanishi, T. Bürgi and E.P. Kündig Chemical Science, 3 5 , 2012, p1422-1425

Luminescence Saturation via Mn2+–Exciton Cross Relaxation in Colloidal Doped Semiconductor Nanocrystals L.R. Bradshaw, A. Hauser, E.J. McLaurin and D.R. Gamelin The Journal of Physical Chemistry C, 116 16 , 2012, p9300-9310

Photoinduced Symmetry-Breaking Charge Separation E. Vauthey ChemPhysChem, 13 , 2012, p2001-2011

A mixed-cation mixed-anion borohydride NaY(BH4)2Cl2 D.B. Ravnsbæk, M.B. Ley, Y.-S. Lee, H. Hagemann, V. D'Anna, Y.W. Cho, Y. Filinchuk and T.R. Jensen International Journal of Hydrogen Energy, 37 10 , 2012, p8428-8438

Ligand dependence of the synthetic approach and chiroptical properties of a magic cluster protected with a bicyclic thiolate S. Knoppe, N. Kothalawala, V. Jupally, A. Dass and T. Bürgi ChemComm, 48 , 2012, p4630-4632

Excited-state properties of chiral [4]helicene cations O. Kel, P. Sherin, N. Mehanna, B.A. Laleu, JA. Lacour and E. Vauthey Photochemical and Photobiological Sciences, 11 4 , 2012, p623-631

The influence of defects formed by Ca excess and thermal post-treatments on the persistent luminescence of CaTiO3:Pr E.H. Otal, A.E. Maegli, N. Vogel-Schäuble, B. Walfort, H. Hagemann, S. Yoon, A. Zeller and A. Weidenkaff Optical Materials Express, 2 4 , 2012, p405-412

Lanthanide-mediated triangular cationic assemblies: structural and physico-chemical properties S. Zebret, N. Dupont, CA. Besnard, GA. Bernardinelli and J. Hamacek Dalton Transactions, 41 16 , 2012, p4817-4824

Optical sensitization and upconversion in discrete polynuclear chromium–lanthanide complexes L. Aboshyan-Sorgho, M. Cantuel, S. Petoud, A. Hauser and C. Piguet Coordination Chemistry Reviews, 256 15-16 , 2012, p1644-1663

Crystal chemistry in the barium fluoride chloride system H. Hagemann, V. D'Anna, L.M. Lawson Daku and F. Kubel Crystal Growth & Design, 12 3 , 2012, p1124-1131

Persistent Bidirectional Optical Switching in the 2D High-Spin Polymer {[Fe(bbtr)3](BF4)2}∞ P. Chakraborty, R. Bronisz, CA. Besnard, L. Guénée, P. Pattison and A. Hauser Journal of the American Chemical Society, 134 , 2012, p4049-4052

Bimolecular Photoinduced Electron Transfer in Imidazolium-Based Room-Temperature Ionic Liquids Is Not Faster than in Conventional Solvents M. Koch, A. Rosspeintner, G. Angulo and E. Vauthey Journal of the American Chemical Society, 134 8 , 2012, p3729-3736

NMR Study of Reorientational Motion in Alkaline-Earth Borohydrides: β and γ Phases of Mg(BH4)2 and α and β Phases of Ca(BH4)2 A.V. Soloninin, O.A. Babanova, A.V. Skripov, H. Hagemann, B. Richter, T.R. Jensen and Y. Filinchuk Journal of Physical Chemistry C, 116 7 , 2012, p4913-4920

Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands G. Li Manni, J.R. Walensky, S.J. Kraft, W.P. Forrest, L.M. Pérez, M.B. Hall, L. Gagliardi and S.C. Bart Inorganic Chemistry, 51 4 , 2012, p2058-2064

Photophysical Properties of {[Au(CN)2]−}2 Dimers Trapped in a Supramolecular Electron-Acceptor Organic Framework A.S. Abouelwafa, C.E. Anson, A. Hauser, H.H. Patterson, F.A. Baril-Robert, X. Li and A.K. Powell Inorganic Chemistry, 51 3 , 2012, p1294-1301

Photophysics of Galvinoxyl Free Radical Revisited J. Grilj, C. Zonca, L.M. Lawson Daku and E. Vauthey Physical Chemistry Chemical Physics, 14 , 2012, p6351-6358

Assessing Metal-Metal Multiple Bonds in Cr—Cr, Mo—Mo, and W—W Compounds and a Hypothetical U—U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods G. Li Manni, A.L. Dzubak, A. Mulla, D.W. Brogden, J.F. Berry and L. Gagliardi Chemistry - A European Journal, 18 6 , 2012, p1737-1749

Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results G. Fradelos, J.J. Lutz, T.A. Wesolowski, P. Piecuch and M. Wloch in "Progress in Theoretical Chemistry and Physics" Advances in the Theory of Quantum Systems in Chemistry and Physics, ed. P. Hoggan, E. Brändas, J. Maruani, P. Piecuch and G. Delgado-Barrio, 22 , 2012, p219-248

Attenuated total reflection infrared (ATR-IR) spectroscopy, modulation excitation spectroscopy (MES), and vibrational circular dichroism (VCD) T. Bürgi in "Biointerface Characterization by Advanced IR Spectroscopy" Edited by:C.-M. Pradier And Y.J. Chabal, Ch. 5 , 2011, p115-144

Optical properties of a fabricated self-assembled bottom-up bulk metamaterial S. Mühlig, C. Rockstuhl, V. Yannopapas, T. Bürgi, N. Shalkevich and F. Lederer Optics Express, 19 10 , 2011, p9607-9616

Supramolecular construction of vesicles based on core-substituted naphthalene diimide appended with triethyleneglycol motifs S.V. Bhosale, C.H. Jani, C.H. Lalander, S.J. Langford, I. Nerush, J.G. Shapter, D. Villamaina and E. Vauthey Chemical Communications, 47 29 , 2011, p8226

Crystal growth and structure determination of the novel tetragonal compound Ce2RhGa12 R. Nagalakshmi, R. Kulkarni, S.K. Dhar, A. Thamizhavel, V. Krishnakumar, C. Besnard, H. Hagemann and M. Reiffers Chemistry of metals and alloys, 4 3/4 , 2011, p229-233

Naphthalene- and perylenediimides with hydroquinones, catechols, boronic esters and imines in the core A. Fin, I. Petkova, D. Alonso Doval, N. Sakai, E. Vauthey and S. Matile Organic & Biomolecular Chemistry, 9 24 , 2011, p8246-8252

Modified ene-yne compounds: a novel functional material with nonlinear optical properties D. Lumpi, B. Stöger, C. Hametner, F. Kubel, G. Reider, H. Hagemann, A. Karpfen and J. Fröhlich CrystEngComm, 13 24 , 2011, p7194-7197

Role of the aromatic bridge on radical ions formation during reduction of diphosphaalkenes M. Lejeune, P. Grosshans, T.A. Berclaz, H. Sidorenkova, CA. Besnard, P. Pattison and M. Geoffroy New Journal of Chemistry, 35 11 , 2011, p2510-2520

Thermal hysteresis in spin-crossover compounds studied within the mechanoelastic model and its potential application to nanoparticles C. Enachescu, P. Chakraborty, L. Stoleriu, A. Stancu and A. Hauser Physical Review B, 84 13 , 2011, p134102

Targeting π-Conjugated Multiple Donor–Acceptor Motifs Exemplified by Tetrathiafulvalene-Linked Quinoxalines and Tetrabenz[bc,ef,hi,uv]ovalenes: Synthesis, Spectroscopic, Electrochemical, and Theoretical Characterization H.-P. Jia, J. Ding, Y.-F. Ran, S.-X. Liu, C. Blum, I. Petkova, A. Hauser and S. Decurtins Chemistry - An Asian Journal, 6 12 , 2011, p3312-3321

Study of the relaxation in diluted spin crossover molecular magnets in the framework of the mechano-elastic model C. Enachescu, L. Stoleriu, A. Stancu and A. Hauser Journal of Applied Physics, 109 7 , 2011, p711

Photochemical Properties of UV Filter Molecules of the Human Eye Y.P. Tsentalovich, P.S. Sherin, L.V. Kopylova, I.V. Cherepanov, J. Grilj and E. Vauthey Investigative Opthalmology & Visual Science, 52 10 , 2011, p7687-7696

Self-Organizing Surface-Initiated Polymerization: Facile Access to Complex Functional Systems N. Sakai, M. Lista, O. Kel, S. Sakurai, D. Emery, J. Mareda, E. Vauthey and S. Matile Journal of the American Chemical Society, 133 39 , 2011, p15224-15227

Porous and Dense Magnesium Borohydride Frameworks: Synthesis, Stability, and Reversible Absorption of Guest Species Y. Filinchuk, B. Richter, T.R. Jensen, V. Dmitriev, D. Chernyshov and H. Hagemann Angewandte Chemie International Edition, 50 47 , 2011, p11162-11166

A novel ruthenium(ii) complex for two-photon absorption-based optical power limiting in the near-IR range M.A. Four, D. Riehl, O. Mongin, M. Blanchard-Desce, L.A.M. Lawson Daku, J. Moreau, JA.A. Chauvin, J.A. Delaire and G. Lemercier Physical Chemistry Chemical Physics, 13 38 , 2011, p17304-17312

Optimizing Sensitization Processes in Dinuclear Luminescent Lanthanide Oligomers. Selection of Rigid Aromatic Spacers. J.-F.A. Lemonnier, L. Guénée, CA. Beuchat, T.A. Wesolowski, P. Mukherjee, D.H. Waldeck, K.A. Gogick, S. Petoud and C. Piguet Journal of the American Chemical Society, 133 40 , 2011, p16219-16234

Thermodynamics, Structure and Properties of Polynuclear Lanthanide Complexes with a Tripodal Ligand: Insight into their Self-Assembly J. Hamacek, CA. Besnard, T. Penhouet and Chemistry - A European Journal, 17 24 , 2011, p6753-6764

Lanthanide-Mediated Supramolecular Cages and Host–Guest Interactions B. El Aroussi, L. Guénée, P. Pal and J. Hamacek Inorganic Chemistry, 50 17 , 2011, p8588-8597

Self-consistency in frozen-density embedding theory based calculations F. Aquilante and T.A. Wesolowski Journal of Chemical Physics, 135 8 , 2011, p84120

Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments G. Fradelos and T.A. Wesolowski Journal of Physical Chemistry A, 115 35 , 2011, p10018-10026

The generalized active space concept in multiconfigurational self-consistent field methods D. Ma, G. Li Manni and L. Gagliardi Journal of Chemical Physics, 135 4 , 2011, p44128

Ultrafast spectroscopic investigation of a fullerene poly(3-hexylthiophene) dyad N. Banerji, J. Seifter, M. Wang, E. Vauthey, F. Wudl and A.J. Heeger Physical Review B, 84 , 2011, p75206-75206

Photoinduced Symmetry-Breaking Charge Separation: The Direction of the Charge Transfer V. Markovic, D. Villamaina, I. Barabanov, L.M. Lawson Daku and E. Vauthey Angewandte Chemie International Edition, 50 33 , 2011, p7596-7598

Synthesis and structure-activity relationship of several aromatic ketone-based two-photon initiators Z. Li, M. Siklos, N. Pucher, K. Cicha, A. Ajami, W. Husinsky, A. Rosspeintner, E. Vauthey, G. Gescheidt, JA. Stampfli and R. Liska Journal of Polymer Science Part A: Polymer Chemistry, 49 17 , 2011, p3688-3699

Ba2.2Ca0.8Mg4F14, a new “solid solution stabilized” matrix for an intense blue phosphor F. Kubel, M. Pantazi and H. Hagemann Crystal Research and Technology, 46 9 , 2011, p899-905

Comment on "Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds" [J. Chem. Phys. 132, 164101 (2010)] T.A. Wesolowski Journal of Chemical Physics, 135 2 , 2011, p27101

Comment on “Exothermic Rate Restrictions in Long-Range Photoinduced Charge Separations” G. Angulo, A. Rosspeintner and E. Vauthey Journal of Physical Chemistry A, 115 26 , 2011, p7858-7860

An induced fit mechanism regulates p53 DNA binding kinetics to confer sequence specificity T.J. Petty, S. Emamzadah, L. Costantino, I. Petkova, E. Vauthey and T.D. Halazonetis The EMBO Journal, 30 , 2011, p2167-2176

Photoinduced electron transfer reactions: from the elucidation of old problems towards the exploration of interfaces M. Fedoseeva, J. Grilj, O. Kel, M. Koch, R. Letrun, V. Markovic, I. Petkova, S. Richert, A. Rosspeintner, P. Sherin, D. Villamaina, B. Lang and E. Vauthey Chimia, 65 , 2011, p350-352

Self-Assembled Plasmonic Core-Shell Clusters with an Isotropic Magnetic Dipole Response in the Visible Range S. Mühlig, A. Cunningham, S. Scheeler, C. Pacholski, T. Bürgi, C. Rockstuhl and F. Lederer ACS Nano, 5 8 , 2011, p6586-6592

MgxMn(1−x)(BH4)2 (x = 0–0.8), a cation solid solution in a bimetallic borohydride R. Cerny, N. Penin, V. D'Anna, H. Hagemann, E. Durand and J. Ruzicka Acta Materialia, 59 13 , 2011, p5171-5180

«La chimie, ça reste une science expérimentale!» Entretien avec le professeur Jacques Weber J. Weber Chimia, 65 5 , 2011, p362-365

Novel sodium aluminium borohydride containing the complex anion [Al(BH4,Cl)4]− I. Lindemann, R.D.A. Ferrer, L. Dunsch, R. Cerny, H. Hagemann, V. D'Anna, Y. Filinchuk, L. Schultz and O. Gutfleisch Faraday Discussions, 151 , 2011, p231-242

YMn2Hx and RMn2−yFeyH6 (R = Y, Er) studied by Raman, infrared and inelastic neutron scattering spectroscopies V. Paul-Boncour, S.F. Parker, H. Hagemann, S.M. Filipek, R. Wierzbicki and M. Latroche Faraday Discussions, 151 , 2011, p307-314

Size Exclusion Chromatography for Semi-Preparative Scale Separation of Au38(SR)24 and Au40(SR)24 and larger clusters S. Knoppe, J. Boudon, I. Dolamic, A. Dass and T. Bürgi Analytical Chemistry, 83 13 , 2011, p5056-5061

On the Cooling of Electronics with Nanofluids W. Escher, T. Brunschwiler, N. Shalkevich, A. Shalkevich, T. Bürgi, B. Michel and D. Poulikakos Journal of Heat Transfer, 113 5 , 2011, p51401

Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case X. Zhou, J.W. Kaminski and T.A. Wesolowski Physical Chemistry Chemical Physics, 13 22 , 2011, p10565-10576

Embedding vs supermolecular strategies in evaluating the hydrogen-bonding-induced shifts of excitation energies G. Fradelos, J.J. Lutz, T.A. Wesolowski, P. Piecuch and M. Wloch Journal of Chemical Theory and Computation, 7 6 , 2011, p1647-1666

Ultrafast Relaxation of the Poly(3-hexylthiophene) Emission Spectrum N. Banerji, S. Cowan, E. Vauthey and A.J. Heeger Journal of Physical Chemistry C, 115 19 , 2011, p9726-9739

Fluorescence of Radical Ions in Liquid Solution: Wurster’s Blue as a Case Study J. Grilj, E.N. Laricheva, M. Olivucci and E. Vauthey Angewandte Chemie International Edition, 50 , 2011, p4496-4498

Fluorescent monolayer protected gold nanoparticles – Preparation and structure elucidation P. Angelova, N. Kuchukova, G.M. Dobrikov, I. Timtcheva, K. Kostova, I. Petkova and E. Vauthey Journal of Molecular Structure, 993 1-3 , 2011, p185-192

Coupling of Plasmon Resonances in Tunable Layered Arrays of Gold Nanoparticles A. Cunningham, S. Mühlig, C. Rockstuhl and T. Bürgi Journal of Physical Chemistry C, 115 18 , 2011, p8955-8960

Hydrogen-Bond-Assisted Excited-State Deactivation at Liquid/Water Interfaces P. Fita, M. Fedoseeva and E. Vauthey Langmuir, 27 , 2011, p4645-4652

Near-Infrared to Visible Light Upconversion in a Trinuclear d-f-d Complex L. Aboshyan-Sorgho, CA. Besnard, P. Pattison, K.R. Kittilstved, A. Aebischer, J.-C.G. Bünzli, A. Hauser and C. Piguet Angewandte Chemie International Edition, 50 , 2011, p4108-4112

The kinetics features of a thermal spin transition characterized by optical microscopy on the example of [Fe(bbtr)3](ClO4)2 single crystals: Size effect and mechanical instability C. Chong, A. Slimani, F.A. Varret, K. Boukheddaden, E. Collet, J.-C. Ameline, R. Bronisz and A. Hauser Chemical Physics Letters, 504 1-3 , 2011, p29-33

In Situ ATR-IR Study on the Photocatalytic Decomposition of Amino Acids over Au/TiO2 and TiO2 I. Dolamic and T. Bürgi Journal of Physical Chemistry C, 115 5 , 2011, p2228-2234

Shining Light at Working Interfaces and Chiral Nanoparticles T. Bürgi Chimia, 65 3 , 2011, p157-167

Ultrafast Excited-State Dynamics of Eosin B: A Potential Probe of the Hydrogen-Bonding Properties of the Environment P. Fita, M. Fedoseeva and E. Vauthey Journal of Physical Chemistry A, 115 12 , 2011, p2465-2470

Effect of the Addition of a Fused Donor−Acceptor Ligand on a Ru(II) Complex: Synthesis, Characterization, and Photoinduced Electron Transfer Reactions of [Ru(TTF-dppz)2(Aqphen)]2+ N. Dupont, Y.-F. Ran, H.-P. Jia, J. Grilj, J. Ding, S.-X. Liu, S. Decurtins and A. Hauser Inorganic Chemistry, 50 8 , 2011, p3295-3303

Ground and Excited State Double Hydrogen Transfer in Symmetric and Asymmetric Potentials: Comparison of 2,7,12,17-Tetra-n-propylporphycene with 9-Acetoxy-2,7,12,17-tetra-n-propylporphycene P. Fita, P. Garbacz, M. Nejbauer, C. Radzewicz and J. Waluk Chemistry - A European Journal, 17 13 , 2011, p3672-3678

Nonradiative Deactivation of Excited Hemicyanines Studied with Submolecular Spatial Resolution by Time-Resolved Surface Second Harmonic Generation at Liquid−Liquid Interfaces G. Martin-Gassin, D. Villamaina and E. Vauthey Journal of the American Chemical Society, 133 , 2011, p2358-2361

Low-Spin→High-Spin Relaxation Dynamics in the Highly Diluted Spin-Crossover System [FexZn1−x(bbtr)3](ClO4)2 I. Krivokapic, P. Chakraborty, C. Enachescu, R. Bronisz and A. Hauser Inorganic Chemistry, 50 5 , 2011, p1856-1861

Structural and vibrational properties of Ca2FeH6 and Sr2RuH6 H. Hagemann, V. D'Anna, L.M. Lawson Daku, S. Gomes, G. Renaudin and K. Yvon Journal of Physics and Chemistry of Solids, 72 , 2011, p286-289

Experimental evidence of librational vibrations determining the stability of calcium borohydride A. Borgschulte, R. Gremaud, A. Züttel, P. Martelli, A. Remhof, A.J. Ramirez-Cuesta, K. Refson, E.G. Bardaji, W. Lohstroh, M. Fichtner, H. Hagemann and M. Ernst Physical Review B, 83 2 , 2011, p24102

Strong correlation treated via effective hamiltonians and perturbation theory G. Li Manni, F. Aquilante and L. Gagliardi Journal of Chemical Physics, 134 3 , 2011, p34114

New fundamental experimental studies on α-Mg(BH4)2 and other borohydrides H. Hagemann, V. D'Anna, J.-P. Rapin, R. Cerný, Y. Filinchuk, K.C. Kim, D.S. Sholl and S.F. Parker Journal of Alloys and Compounds, 509 2 , 2011

Polarized Raman and Hyperpolarizability studies of Hydroxyethylammonium (L) tartrate monohydrate for quadratic nonlinear optics R. Nagalakshmi, V. Krishnakumar, H. Hagemann and S. Muthunatesan Journal of Molecular Structure, 988 , 2011, p17-23

The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment G. Fradelos and T.A. Wesolowski Journal of Chemical Theory and Computation, 7 1 , 2011, p213-222

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study V. Sauri, L. Serrano-Andrés, A. Rehaman Moughal Shahi, L. Gagliardi, S. Vancoillie and K. Pierloot Journal of Chemical Theory and Computation, 7 1 , 2011, p153-168

Ultrafast excited-state dynamics of strongly coupled porphyrin/core-substituted-naphthalenediimide dyads N. Banerji, S.V. Bhosale, I. Petkova, S.J. Langford and E. Vauthey Physical Chemistry Chemical Physics, 13 , 2011, p1019-1029

Identification of New Aromatic Compounds in the New Zealand Manuka Honey by Gas Chromatography-Mass Spectrometry S. Daher and F.O. Gülaçar E-Journal of Chemistry, 7 S1 , 2010, p7-14

Kinetic Control in the Chiral Recognition of Three-Bladed Propellers C.A. Bonnot, E. Aubert, N. Banerji, JA.A. Lacour, E. Espinosa and J.-C. Chambron Chemistry - A European Journal, 16 19 , 2010, p5706-5711

Orbital-Free Embedding Effective Potential in Analytically Solvable Cases A. Savin and T.A. Wesolowski in "Progress in Theoretical Chemistry and Physics" Advances in the Theory of Atomic and Molecular Systems, P. Piecuch, J. Maruani, G. Delgado-Barrio and S. Wilson, Springer, 19 , 2010, p311-326

Unidirectional Photoisomerization of Styrylpyridine for Switching the Magnetic Behavior of an Iron(II) Complex: A MLCT Pathway in Crystalline Solids A. Tissot, M.-L. Boillot, SA. Pillet, E. Codjovi, K. Boukheddaden and L.A.M. Lawson Daku Journal of Physical Chemistry C, 114 49 , 2010, p21715-21722

Unsymmetrical Tripodal Ligand for Lanthanide Complexation: Structural, Thermodynamic, and Photophysical Studies B. El Aroussi, N. Dupont, GA. Bernardinelli and J. Hamacek Inorganic Chemistry, 49 2 , 2010, p606-615

Exciton Formation, Relaxation, and Decay in PCDTBT N. Banerji, S. Cowan, M. Leclerc, E. Vauthey and A.J. Heeger Journal of the American Chemical Society, 132 49 , 2010, p17459-17470

Photoinduced Processes in Fluorene-Bridged Rhenium–Phenothiazine Dyads – Comparison of Electron Transfer Across Fluorene, Phenylene, and Xylene Bridges M.E. Walther, J. Grilj, D. Hanss, E. Vauthey and O.S. Wenger European Journal of Inorganic Chemistry, 2010 30 , 2010, p4843-4850

Structure and Characterization of KSc(BH4)4 R. Cerny, D.B. Ravnsbæk, G. Severa, Y. Filinchuk, V. D'Anna, H. Hagemann, DA. Haase, JA. Skibsted, C.M. Jensen and T.R. Jensen Journal of Physical Chemistry C, 114 45 , 2010, p19540-19549

Ligand Exchange Reactions on Au38 and Au40 Clusters: A Combined Circular Dichroism and Mass Spectrometry Study S. Knoppe, A.C. Dharmaratne, E. Schreiner, A. Dass and T. Bürgi Journal of the American Chemical Society, 132 47 , 2010, p16783-16789

First emission studies of Tc2X82- systems (X = Cl, Br) B.N. Briggs, D.R. McMillin, T.K. Todorova, L. Gagliardi, F. Poineau, K.R. Czerwinski and A.P. Sattelberger Dalton Transactions, 39 , 2010, p11322-11324

Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study C. Beuchat, D. Hagberg, R. Spezia and L. Gagliardi Journal of Physical Chemistry B, 114 47 , 2010, p15590-15597

AZn2(BH4)5 (A = Li, Na) and NaZn(BH4)3: Structural Studies R. Cerny, K.C. Kim, N. Penin, V. D'Anna, H. Hagemann and D.S. Sholl Journal of Physical Chemistry C, 114 44 , 2010, p19127-19133

Comment on: “Nucleation and Growth of BaFxCl2-x Nanorods” F. Kubel and H.-R. Hagemann Chemistry - A European Journal, 16 42 , 2010, p12526-12527

Significant variation of the singlet-quintet intersystem crossing rate constant in an iron(II) high-spin complex as a function of temperature I. Krivokapic, P. Chakraborty, R. Bronisz, C. Enachescu and A. Hauser Angewandte Chemie, 49 45 , 2010, p8509-8512

C 3 symmetric tris(phosphonate)-1,3,5-triazine ligand: homopolymetallic complexes and its radical anion C. Maxim, A. Matni, M. Geoffroy, M. Andruh, N.G.R. Hearns, R. Clérac and N. Avarvari New Journal of Chemistry, 34 10 , 2010, p2319-2327

The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited X. Sala, M.Z. Ertem, L. Vigara, T.K. Todorova, W. Chen, R.C. Rocha, F. Aquilante, C.J. Cramer, L. Gagliardi and A. Llobet Angewandte Chemie International Edition, 49 42 , 2010, p7745-7747

Competition Between Photo-Excitation and Relaxation in Spin Crossover Complexes in The Frame of a Mechano-Elastic Model C. Enachescu, L. Stoleriu, A. Stancu and A. Hauser Physical Review B, 82 , 2010, p104114

Cluster evolution in spin crossover systems observed in the frame of a mechano-elastic model C. Enachescu, M. Nishino, S. Miyashita, L. Stoleriu, A. Stancu and A. Hauser Europhysics Letters, 91 2 , 2010, p27003

Effect of External Pressure on the Excitation Energy Transfer from [Cr(ox)3]3- to [Cr(bpy)3]3+ in [Rh1-xCrx(bpy)3][NaM1-yCry(ox)3]ClO4 M. Milos, P. Pal and A. Hauser ChemPhysChem, 11 14 , 2010, p3161-3166

Dynamic Perspective on the Function of Thermoresponsive Nanopores from in Situ AFM and ATR-IR Investigations A.M. Popa, S. Angeloni, T. Bürgi, J.A. Hubbell, H. Heinzelmann and R.A. Pugin Langmuir, 26 19 , 2010, p15356-15365

Vibrational Circular Dichroism of Adsorbed Molecules: BINAS on Gold Nanoparticles C. Gautier and T. Bürgi Journal of Physical Chemistry C, 114 38 , 2010, p15897-15902

Pigments based on silica-coated gold nanorods: Synthesis, colouring strength, functionalisation, extrusion, thermal stability and colour evolution C. Gautier, A. Cunningham, L. Si-Ahmed, G. Robert and T. Bürgi Gold Bulletin, 43 2 , 2010, p94-104

Thermal Conductivity of Concentrated Colloids in Different States N. Shalkevich, A. Shalkevich and T. Bürgi Journal of Physical Chemistry C, 114 21 , 2010, p9568-9572

Photophysics and Photochemistry of the UV Filter Kynurenine Covalently Attached to Amino Acids and to a Model Protein P.S. Sherin, J. Grilj, L.V. Kopylova, V.V. Yanshole, Y.P. Tsentalovich and E. Vauthey Journal of Physical Chemistry B, 114 36 , 2010, p11909-11919

DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is Inadequate T.K. Todorova, L. Gagliardi, J.R. Walensky, K.A. Miller and W.J. Evans Journal of the American Chemical Society, 132 35 , 2010, p12397-12403

Thermal Desorption, Vibrational Spectroscopic, and DFT Computational Studies of the Complex Manganese Borohydrides Mn(BH4)2 and [Mn(BH4)4]2− G. Severa, H. Hagemann, M. Longhini, J.W. Kaminski, T.A. Wesolowski and C.M. Jensen Journal of Physical Chemistry C, 114 36 , 2010, p15516-15521

Bis(tetrathiafulvalenes) with aromatic bridges: electron delocalization in the oxidized species through EPR and theoretical studies F.A. Riobé, N. Avarvari, P. Grosshans, H. Sidorenkova, T.A. Berclaz and M. Geoffroy Physical Chemistry Chemical Physics, 12 , 2010, p9650-9660

Pressure and Temperature Influence on the Desorption Pathway of the LiBH4−MgH2 Composite System U. Bösenberg, D.B. Ravnsbæk, H. Hagemann, V. D'Anna, C. Bonatto Minella, C. Pistidda, W. Van Beek, T.R. Jensen, R. Bormann and M. Dornheim Journal of Physical Chemistry C, 114 35 , 2010, p15212-15217

Zipper assembly of SHJ photosystems: focus on red naphthalenediimides, optoelectronic finetuning and topological matching R. Bhosale, R.S.K. Kishore, V. Ravikumar, O. Kel, E. Vauthey, N. Sakai and S. Matile Chemical Science, 1 , 2010, p357-368

Salt Effect on the Formation of Dye Aggregates at Liquid/Liquid Interfaces Studied by Time-Resolved Surface Second Harmonic Generation M. Fedoseeva, P. Fita, A. Punzi and E. Vauthey Journal of Physical Chemistry C, 114 , 2010, p13774-13781

Photoinduced tautomeric transformations of xanthurenic acid V. Yanshole, P.S. Sherin, N.P. Gritsan, O.A. Snytnikova, V.I. Mamatyuk, J. Grilj, E. Vauthey, R.Z. Sagdeev and Y.P. Tsentalovich Physical Chemistry Chemical Physics, 12 , 2010, p9502-9515

Ionic layered BaFCl and Ba1−xSrxFCl compounds: Physical- and chemical-pressure effects V. D'Anna, L.A.M. Lawson Daku, H. Hagemann and F. Kubel Physical Review B, 82 2 , 2010, p24108

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density J.W. Kaminski, S. Gusarov, T.A. Wesolowski and A. Kovalenko Journal of Physical Chemistry A, 114 20 , 2010, p6082-6096

Ultrafast excited-state dynamics of a series of zwitterionic pyrydinium phenoxides with increasing sterical hindering G. Duvanel, J. Grilj, H. Chaumeil, P. Jacques and E. Vauthey Photochemical and Photobiological Sciences, 9 , 2010, p908-815

Core-substituted naphthalenediimides N. Sakai, J. Mareda, E. Vauthey and S. Matile ChemComm, 46 , 2010, p4225-4237

Optoelectronically mismatched oligophenylethynyl-naphthalenediimides SHJ architectures S. Maiti, R. Bhosale, N. Banerji, E. Vauthey, N. Sakai and S. Matile Organic and Biomolecular Chemistry, 8 , 2010, p1052-1057

Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal−Metal Triple-Bonded Tc2X4(PMe3)4 (X = Cl, Br) Complexes F. Poineau, P.M. Forster, T.K. Todorova, L. Gagliardi, A.P. Sattelberger and K.R. Czerwinski Inorganic Chemistry, 49 14 , 2010, p6646-6654

Al3Li4(BH4)13: A Complex Double-Cation Borohydride with a New Structure I. Lindemann, R.D.A. Ferrer, L. Dunsch, Y. Filinchuk, R. Cerný, H. Hagemann, V. D'Anna, L.A.M. Lawson Daku, L. Schultz and O. Gutfleisch Chemistry - A European Journal, 16 , 2010, p8707-8712

Nuclear Magnetic Resonance Study of Reorientational Motion in α-Mg(BH4)2 A.V. Skripov, A.V. Soloninin, O.A. Babanova, H. Hagemann and Y. Filinchuk Journal of Physical Chemistry C, 114 28 , 2010, p12370-12374

Raman Spectroscopy Measurements of the Pressure−Temperature Behavior of LiAlH4 J.C. Fallas, W.-M. Chien, D. Chandra, V.K. Kamisetty, E.D. Emmons, A.M. Covington, R. Chellappa, S.A. Gramsch, R.J. Hemley and H. Hagemann Journal of Physical Chemistry C, 114 27 , 2010, p11991-11997

Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)3](Cl)2 in the Low-Spin and in the High-Spin States L.A.M. Lawson Daku and A. Hauser Journal of Physical Chemistry Letters, 1 , 2010, p1830-1835

Cation Size and Anion Anisotropy in Structural Chemistry of Metal Borohydrides. The Peculiar Pressure Evolution of RbBH4 Y. Filinchuk, A.V. Talyzin, H. Hagemann, V. Dmitriev, D. Chernyshov and B. Sundqvist Inorganic Chemistry, 49 11 , 2010, p5285-5292

Deuterium-Hydrogen Exchange in Solid Mg(BH4)2 H. Hagemann, V. D'Anna, J.-P. Rapin and K. Yvon Journal of Physical Chemistry C, 114 21 , 2010, p10045-10047

Synthetic approaches to inorganic borohydrides H. Hagemann and R. Cerny Dalton Transactions, 39 26 , 2010, p6006-6012

On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds G. La Macchia, G. Li Manni, T.K. Todorova, M. Brynda, F. Aquilante, B.O. Roos and L. Gagliardi Inorganic Chemistry, 49 11 , 2010, p5216-5222

Ab initio static and molecular dynamics study of the absorption spectra of the 4-styrylpyridine photoswitch in its cis and trans forms L.A.M. Lawson Daku, J. Linares and M.-L. Boillot Physical Chemistry Chemical Physics, 12 , 2010, p6107-6123

Computational study of the cooperative effects of nitrogen and silicon atoms on the singlet-triplet energy spacing in 1,3-diradicals and the reactivity of their singlet states T. Nakamura, L. Gagliardi and M. Abe Journal of Physical Organic Chemistry, 23 4 , 2010, p300-307

Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment I. Infante, A. Kovacs, G. La Macchia, A.R.M. Shahi, J.K. Gibson and L. Gagliardi Journal of Physical Chemistry A, 114 19 , 2010, p6007-6015

Synthesis and Properties of a Fifteen-Coordinate Complex: The Thorium Aminodiboranate [Th(H3BNMe2BH3)4] S.R. Daly, P.M.B. Piccoli, A.J. Schultz, T.K. Todorova, L. Gagliardi and G.S. Girolami Angewandte Chemie International Edition, 49 19 , 2010, p3379-3381

Persistent Spectral Hole-Burning in the R1 Line of Cr3+-Doped NaMg[Al(oxalate)3] · 9(H2O/D2O) Induced by Resonant Energy Transfer M. Milos and A. Hauser Journal of Physical Chemistry A, 114 12 , 2010, p4169-4172

Ultrafast excited-state dynamics of aminoperylene and of its protonated form observed by femtosecond absorption spectroscopy O.F. Mohammed and E. Vauthey Chemical Physics Letters, 487 4-6 , 2010, p246-250

Structural Study of Mixed Crystals of [Zn1-xRux(bpy)3][NaCr(ox)3] Probed by High-Resolution Absorption Spectroscopy and High-Pressure Experiments M. Milos, T. Penhouet, P. Pal and A. Hauser Inorganic Chemistry, 49 7 , 2010, p3402-3408

Electronic Structure and Photophysics of Pseudo-Octahedral Vanadium(III) Oxo Complexes K.R. Kittilstved and A. Hauser Coordination Chemistry Reviews, 254 21-22 , 2010, p2663-2676

On the Coherent Description of Diffusion-Influenced Fluorescence Quenching Experiments II: Early Events G. Angulo, D.R. Kattnig, A. Rosspeintner, GA. Grampp and E. Vauthey Chemistry - A European Journal, 16 , 2010, p2291-2299

Ultrafast Decay of the Excited Singlet States of Thioxanthone by Internal Conversion and Intersystem Crossing G. Angulo, J. Grilj, E. Vauthey, L. Serrano-Andrés, A. Rubio-Pons and P. Jacques ChemPhysChem, 11 , 2010, p480-488

Effect of additives on the synthesis and reversibility of Ca(BH4)2 C. Rongeat, V. D'Anna, H. Hagemann, A. Borgschulte, A. Züttel, L. Schultz and O. Gutfleisch Journal of Alloys and Compounds, 493 1-2 , 2010, p281-287

NaSc(BH4)4: A Novel Scandium-Based Borohydride R. Cerny, G. Severa, D.B. Ravnsbæk, Y. Filinchuk, V. D'Anna, H. Hagemann, DA. Haase, C.M. Jensen and T.R. Jensen Journal of Physical Chemistry C, 114 , 2010, p1357-1364

Tuning the Excited-State Dynamics of GFP-Inspired Imidazolone Derivatives I. Petkova, G. Dobrikov, N. Banerji, G. Duvanel, R. Perez, V. Dimitrov, P. Nikolov and E. Vauthey Journal of Physical Chemistry A, 114 1 , 2010, p10-20

An Electrochemical and Photophysical Study of a Covalently Linked Inorganic–Organic Dyad A. Kahnt, L.-P. Heiniger, S.-X. Liu, X. Tu, Z. Zheng, A. Hauser, S. Decurtins and D.M. Guldi ChemPhysChem, 11 , 2010, p651-658

Time-resolved x-ray absorption spectroscopy: Watching atoms dance C.J Milne, V.-T. Pham, W. Gawelda, R.M Van der Veen, A. El Nahhas, S.L Johnson, P. Beaud, G. Ingold, F. Lima, D.A Vithanage, M. Benfatto, D. Grolimund, C. Borca, M. Kaiser, A. Hauser, R. Abela, C. Bressler and M. Chergui Journal of Physics: Conference Series, 190 , 2009, p12052

Luminescence of Sm2+ Doped in BaFBr P. Pal and H. Hagemann Terrae Rarae, 2009, p36-37

Correction: The First Crystallographic and Spectroscopic Characterization of a 3d -Metal Borohydride: Mn(BH4)2 R. Cerny, N. Penin, H. Hagemann and Y. Filinchuk Journal of Physical Chemistry C, 113 32 , 2009, p14582-14582

On the Thermal Conductivity of Gold Nanoparticle Colloids N. Shalkevich, W. Escher, T. Bürgi, B. Michel, L. Si-Ahmed and D. Poulikakos Langmuir, 26 2 , 2009, p663-670

Reversible formation of gold nanoparticle–surfactant composite assemblies for the preparation of concentrated colloidal solutions N. Shalkevich, A. Shalkevich, L. Si-Ahmed and T. Bürgi Physical Chemistry Chemical Physics, 11 43 , 2009, p10175-10179

Enantioselective alkylidenecyclopropanation of norbornenes with terminal alkynes catalyzed by palladium–phosphinous acid complexes D. Gatineau, D. Moraleda, J.-V.A. Naubron, T. Bürgi, L. Giordano and GA. Buono Tetrahedron: Asymmetry, 20 16 , 2009, p1912-1917

Solid-supported amphiphilic triblock copolymer membranes grafted from gold surface E. Rakhmatullina, A. Mantion, T. Bürgi, V. Malinova and W. Meier Journal of Polymer Science Part A: Polymer Chemistry, 47 1 , 2009, p1-13

Chiral Gold Nanoparticles C. Gautier and T. Bürgi ChemPhysChem, 10 3 , 2009, p483-492

Ligand Exchange on Au25 Cluster with Chiral Thiols S. Si, C. Gautier, J. Boudon, R. Taras, S. Gladiali and T. Bürgi Journal of Physical Chemistry C, 113 30 , 2009, p12966-12969

Luminescence of Sm2+ Doped in BaFBr P. Pal and H. Hagemann in "Proceedings of the 7th International Conference on f Elements,Terrae Rarae" Gerd Meyer, 06 , 2009, p1-2

The Chemical Society of Geneva, a Vital Link Between the Academy and the City J.-P. Barras and H. Hagemann Chimia, 63 12 , 2009, p843-845

Physical Chemistry at the University of Geneva H. Hagemann, T.A. Wesolowski, T.A. Berclaz, L. Gagliardi, M. Geoffroy, A. Hauser, H. Bill, A. Buchs, F. Gülaçar, E.A.C. Lucken, J. Weber and E. Vauthey Chimia, 63 12 , 2009, p798-806

Synthesis and Characterization of NaBD3H, A Potential Structural Probe for Hydrogen Storage Materials H. Hagemann, V. D'Anna, P. Carbonnière, E. Gil Bardaji and M. Fichtner Journal of Physical Chemistry A, 113 , 2009, p13932-13936

Local Viscosity of Binary Water+Glycerol Mixtures at Liquid/Liquid Interfaces Probed by Time-Resolved Surface Second Harmonic Generation P. Fita, A. Punzi and E. Vauthey Journal of Physical Chemistry C, 113 48 , 2009, p20705-20712

Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Palladium Atoms with Halomethanes H.-G. Cho, L. Andrews, B. Vlaisavljevich and L. Gagliardi Organometallics, 28 24 , 2009, p6871-6879

Cooperative Effect of Hydrogen-Bonded Chains in the Environment of a π → π* Chromophore G. Fradelos, J.W. Kaminski, T.A. Wesolowski and S. Leutwyler Journal of Physical Chemistry A, 113 36 , 2009, p9766-9771

Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbon A. Rehaman Moughal Shahi, C.J. Cramer and L. Gagliardi Physical Chemistry Chemical Physics, 2009 11 , 2009, p10964-10972

The effect of electron-withdrawing groups in the fragmentation of the radical anions of benzyl phenyl ethers X. Asensio, A. González-Lafont, J. Marquet, J.A.M. Lluch and M. Geoffroy Journal of Molecular Structure: THEOCHEM, 913 1-3 , 2009, p928-935

Topologically Matching Supramolecular n/p-Heterojunction Architectures R. Bhosale, A. Perez-Velasco, V. Ravikumar, R.S.K. Kishore, O. Kel, A. Gomez-Casado, P. Jonkheijm, J. Huskens, P. Maroni, M. Borkovec, T. Sawada, E. Vauthey, N. Sakai and S. Matile Angewandte Chemie International Edition, 48 35 , 2009, p6461-6464

Ordered and Oriented Supramolecular n/p-Heterojunction Surface Architectures: Completion of the Primary Color Collection R.S.K. Kishore, O. Kel, N. Banerji, D. Emery, G. Bollot, J. Mareda, A. Gomez-Casado, P. Jonkheijm, J. Huskens, P. Maroni, M. Borkovec, E. Vauthey, N. Sakai and S. Matile Journal of the American Chemical Society, 131 31 , 2009, p11106-11116

The Ru-Hbpp Water Oxidation Catalyst F. Bozoglian, S. Romain, M. Ertem, T. Todorova, J. Mola, C. Sens, M. Rodriguez, I. Romero, J. Benet-Buchholz, X. Fontrodona, C. Cramer, L. Gagliardi and A. Llobet Journal of the American Chemical Society, 141 42 , 2009, p15176-15187

Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes H.-G. Cho, L. Andrews, B. Vlaisavljevich and L. Gagliardi Organometallics, 28 19 , 2009, p5623-5632

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate S.M. Huber, A. Rehaman Moughal Shahi, F. Aquilante, C.J. Cramer and L. Gagliardi Journal of Chemical Theory and Computation, 5 11 , 2009, p2967-2976

Amidinato– and Guanidinato–Cobalt(I) Complexes : Characterization of Exceptionally Short Co–Co Interactions C. Jones, C. Schulten, R.P. Rose, A. Stasch, S. Aldridge, W.D. Woodul, K.S. Murray, B. Moubaraki, M. Brynda, G. La Macchia and L. Gagliardi Angewandte Chemie International Edition, 48 40 , 2009, p7406-7410

Ground-State Electronic Structure of Vanadium(III) Trisoxalate in Hydrated Compounds K.R. Kittilstved, L. Aboshyan Sorgho, N. Amstutz, P.L.W. Tregenna-Piggott and A. Hauser Inorganic Chemistry, 48 16 , 2009, p7750-7764

Excited-State Dynamics of Hybrid Multichromophoric Systems: Toward an Excitation Wavelength Control of the Charge Separation Pathways N. Banerji, G. Duvanel, A. Perez-Velasco, S. Maity, N. Sakai, S. Matile and E. Vauthey Journal of Physical Chemistry A, 113 29 , 2009, p8202-8212

Effect of Salt on the Excited-State Dynamics of Malachite Green in Bulk Aqueous Solutions and at Air/Water Interfaces: a Femtosecond Transient Absorption and Surface Second Harmonic Generation Study A. Punzi, G.A. Martin-Gassin, J. Grilj and E. Vauthey Journal of Physical Chemistry C, 113 27 , 2009, p11822-11829

Site-Dependent Excited-State Dynamics of a Fluorescent Probe Bound to Avidin and Streptavidin A. Fürstenberg, O. Kel, J. Gradinaru, T.R. Ward, D. Emery, G. Bollot, J. Mareda and E. Vauthey ChemPhysChem, 10 9-10 , 2009, p1517-1532

Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MHx(H2)y (M = Tb−Lu, x = 1−4, y = 0−3) X. Wang, L. Andrews, I. Infante and L. Gagliardi Journal of Physical Chemistry A, 113 45 , 2009, p12566-12572

A Compactly Fused π-Conjugated Tetrathiafulvalene-Perylenediimide Donor-Acceptor Dyad M. Jaggi, C. Blum, N. Dupont, J. Grilj, S.-X. Liu, JA. Hauser, A. Hauser and S. Decurtins Organic Letters, 11 14 , 2009, p3096-3099

Model for Elastic Relaxation Phenomena in Finite 2D Hexagonal Molecular Lattices C. Enachescu, L. Stoleriu, A. Stancu and A. Hauser Physical Review Letters, 102 25 , 2009, p257204

Density-Functional Theory Study of the Stereochemistry of Chloroiron(III) and Chloromanganese(III) Complexes of a Bridled Chiroporphyrin L.A.M. Lawson Daku, A. Castaings and J.-C. Marchon Inorganic Chemistry, 48 12 , 2009, p5164-5176

Rigid Bis(tetrathiafulvalenes) Doubly Bridged by Phosphino Groups and Derivatives: Synthesis and Intramolecular Mixed Valence State I. Danila, F.A.A. Biaso, H. Sidorenkova, M. Geoffroy, M. Fourmigué, E. Levillain and N. Avarvari Organometallics, 28 13 , 2009, p3691-3699

Lattice anharmonicity and structural evolution of LiBH4: an insight from Raman and X-Ray diffraction experiments H. Hagemann, Y. Filinchuk, D. Chernyshov and W. Van Beek Phase Transitions, 82 4 , 2009, p344-355

Understanding, Controlling and Programming Cooperativity in Self-assembled Polynuclear Complexes in Solution T. Riis-Johannessen, N. Dalla Favera, T.K. Todorova, S.M. Huber, L. Gagliardi and C. Piguet Chemistry - A European Journal, 15 46 , 2009, p12702-12718

Systematic truncation of the virtual space in multiconfigurational perturbation theory F. Aquilante, T.K. Todorova, L. Gagliardi, T.B. Pedersen and B.A.O. Roos Journal of Chemical Physics, 131 3 , 2009, p34113

A model for spectral diffusion induced by resonant energy migration applied to the 4A2→2E transition of Cr3+ in [Cr(ox)3]3- (ox = C2O42-) M. Milos and A. Hauser Journal of Luminescence, 129 12 , 2009, p1901-1904

Electronic structure of V3+ in NaMgAl(ox)3·9H2O probed by Fourier transform spectroscopy K.R. Kittilstved and A. Hauser Journal of Luminescence, 129 12 , 2009, p1493-1496

Single-crystal EPR study and DFT structure of the [Mo(CO)5PPh3]+· radical cation H. Sidorenkova, T.A. Berclaz, B. Ndiaye, A. Jouaiti and M. Geoffroy Journal of Physics and Chemistry of Solids, 70 3-4 , 2009, p713-718

The First Crystallographic and Spectroscopic Characterization of a 3d-Metal Borohydride: Mn(BH4)2 R. Cerny, N. Penin, H. Hagemann and Y. Filinchuk Journal of Physical Chemistry C, 113 20 , 2009, p9003-9007

Orbital-free embedding effective potential in analytically solvable cases A. Savin and T.A. Wesolowski Progress in Theoretical Chemistry and Physics, 19 V , 2009, p311-326

Orbital-free effective embedding potential: Density-matrix functional theory case K. Pernal and T.A. Wesolowski International Journal of Quantum Chemistry, 109 11 , 2009, p2520-2525

Linearized orbital-free embedding potential in self-consistent calculations M. Dulak, J.W. Kaminski and T.A. Wesolowski International Journal of Quantum Chemistry, 109 9 , 2009, p1886-1897

The photophysics of salicylic acid derivatives in aqueous solution I.P. Pozdnyakov, A. Pigliucci, N. Tkachenko, V.F. Plyusnin, E. Vauthey and H. Lemmetyinen Journal of Physical Organic Chemistry, 22 5 , 2009, p449-454

Photoinduced Ring-Opening of a Photochromic Dihydroindolizine Derivative Monitored with Femtosecond Visible and Infrared Spectroscopy O.F. Mohammed, S.A. Ahmed, E. Vauthey and E.T.J. Nibbering Journal of Physical Chemistry A, 113 17 , 2009, p5061-5065

Crystal Structure of Octabromoditechnetate(III) and a Multiconfigurational Quantum Chemical Study of the δ-> δ* Transition in Quadruply Bonded [M2X8]2- Dimers (M = Tc, Re; X = Cl, Br) F. Poineau, L. Gagliardi, P.M. Forster, A.P. Sattelberger and K.R. Czerwinski Dalton Transactions, 2009 , 2009, p5954-5959

Ultrafast Excited-State Dynamics of Kynurenine, a UV Filter of the Human Eye P.S. Sherin, J. Grilj, Y.P. Tsentalovich and E. Vauthey Journal of Physical Chemistry B, 113 14 , 2009, p4953-4962

Charge Recombination in Excited Donor-Acceptor Complexes with Two Absorption Bands V.N. Ionkin, A.I. Ivanov and E. Vauthey Russian Journal of Physical Chemistry A, 83 4 , 2009, p683-688

Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency F. Aquilante, T. Pedersen, L. Gagliardi and R. Lindh Journal of Chemical Physics, 130 15 , 2009, p154107

Imidazole-Annulated Tetrathiafulvalenes exhibting pH-Tuneable Intramolecular Charge Transfer and Redox Properties J. Wu, N. Dupont, S.-X. Liu, A. Neels, A. Hauser and S. Decurtins Chemistry - An Asian Journal, 4 3 , 2009, p392-399

Self-Assembly of a Trinuclear Luminescent Europium Complex S. Zebret, N. Dupont, GA. Bernardinelli and J. Hamacek Chemistry - A European Journal, 15 14 , 2009, p3355-3358

Pronounced Electrochemical Amphotericity of a Fused Donor–Acceptor Compound: A Planar Merge of TTF with a TCNQ-Type Bithienoquinoxaline X. Guégano, A.L. Kanibolotsky, C. Blum, S.F.L. Mertens, S.-X. Liu, A. Neels, H. Hagemann, P.J. Skabara, S. Leutwyler, T. Wandlowski, A. Hauser and S. Decurtins Chemistry - A European Journal, 15 1 , 2009, p63-66

Revisited conformational analysis of perhydro-3a,6a,9a-triazaphenalene based on Raman analysis C. Chapuis, H. Hagemann, W. Fieber, R. Brauchli and J.-Y. De Saint Laumer Journal of Physical Organic Chemistry, 22 4 , 2009, p282-288

Insight into Mg(BH4)2 with Synchrotron X-ray Diffraction: Structure Revision, Crystal Chemistry, and Anomalous Thermal Expansion Y. Filinchuk, R. Cerny and H. Hagemann Chemistry of Materials, 21 5 , 2009, p925-933

Protease responsive nanoprobes with tethered fluorogenic peptidyl 3-arylcoumarin substrates K. Welser, J. Grilj, E. Vauthey, J.W. Aylott and W.C. Chan ChemComm, 2009, p671-673

Entropic effects in excited state CT reactions A. Pigliucci, E. Vauthey and W. Rettig Chemical Physics Letters, 469 , 2009, p115-120

Generating CuII-Oxyl/CuIII-Oxo Species from CuI- α-Ketocarboxylate Complexes and O2: In silico studies on ligand effects and C-H-activation reactivity S.M. Huber, M.Z. Ertem, F. Aquilante, L. Gagliardi, W.B. Tolman and C.J. Cramer Chemistry - A European Journal, 15 19 , 2009, p4886-4895

Analysing the chromium-chromium multiple bond using multiconfigurational quantum chemistry M. Brynda, L. Gagliardi and B.A.O. Roos Chemical Physics Letters, 471 1-3 , 2009, p1-10

Binding motifs for lanthanide-hydrides: a combined experimental and theoretical study of the MHx(H2)y species (M= La-Gd; x=2-4; y=0-6) I. Infante, L. Gagliardi, X. Wang and L. Andrews Journal of Physical Chemistry A, 113 11 , 2009, p2446-2455

The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands T.K. Todorova, I. Infante, L. Gagliardi and J.M. Dyke International Journal of Quantum Chemistry, 109 10 , 2009, p2068-2079

Mono- and Bis(tetrathiafulvalene)-1,3,5-Triazines as Covalently Linked Donor-Acceptor Systems: Structural, Spectroscopic, and Theoretical Investigations F.A. Riobé, P. Grosshans, H. Sidorenkova, M. Geoffroy and N. Avarvari Chemistry - A European Journal, 15 2 , 2009, p380-387

Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2′-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex A. Vargas, A. Hauser and L.A.M. Lawson Daku Journal of Chemical Theory and Computation, 5 1 , 2009, p97-115

Spin-transition in nearly cubic site in [FeII(L)3][PF6]2 V. Mishra, R. Mukherjee, J. Linares, E. Codjovi, F.A. Varret and L.A.M. Lawson Daku Hyperfine Interactions, 188 1-3 , 2009, p71-78

Artificial tongues and leaves N. Banerji, R. Bhosale, G. Bollot, S.M. Butterfield, A. Fürstenberg, V. Gorteau, S. Hagihara, A. Hennig, S. Maity, J. Mareda, S. Matile, F. Mora, A. Perez-Velasco, V. Ravikumar, R.S.K. Kishore, N. Sakai, D.-H. Tran and E. Vauthey Pure and Applied Chemistry, 80 8 , 2008, p1873-1882

Chiral 1,1'-binaphthyl-2,2'-dithiol-stabilized gold clusters: Size separation and optical activity in the UV-vis C. Gautier, R. Taras, S. Gladiali and T. Bürgi Chirality, 20 3-4 , 2008, p486-493

Adsorption of Thiol-Protected Gold Nanoparticles on TiO2 and Their Behavior under UV Light Irradiation I. Dolamic, C. Gautier, J. Boudon, N. Shalkevich and T. Bürgi Journal of Physical Chemistry C, 112 15 , 2008, p5816-5824

Synthesis, Resolution, and VCD Analysis of an Enantiopure Diazaoxatricornan Derivative P. Mobian, C. Nicolas, E. Francotte, T. Bürgi and JA.A. Lacour Journal of the American Chemical Society, 130 20 , 2008, p6507-6514

Chiral Inversion of Gold Nanoparticles C. Gautier and T. Bürgi Journal of the American Chemical Society, 130 22 , 2008, p7077-7084

Sensitivity enhancement and dynamic behavior analysis by modulation excitation spectroscopy: Principle and application in heterogeneous catalysis A. Urakawa, T. Bürgi and A. Baiker Chemical Engineering Science, 63 20 , 2008, p4902-4909

Liquid-Crystalline Thiol- and Disulfide-Based Dendrimers for the Functionalization of Gold Nanoparticles S.A. Frein, J. Boudon, M. Vonlanthen, T. Scharf, J.A. Barberá, G. Süss-Fink, T. Bürgi and R. Deschenaux Helvetica Chimica Acta, 91 12 , 2008, p2321-2337

What governs nitrogen configuration in substituted aminophosphines? M.D. Wodrich, A. Vargas, , G. Merino and C.A. Corminboeuf Journal of Physical Organic Chemistry, 22 2 , 2008, p101-109

3MLCT excited states in Ru(II) complexes: Reactivity and related two-photon absorption applications in the near-infrared spectral range G. Lemercier, A. Bonne, M.A. Four and L.A.M. Lawson Daku Comptes Rendus Chimie, 11 6-7 , 2008, p709-715

Low-lying phonons in NaBH4 as seen with inelastic scattering of synchrotron radiation D. Chernyshov, A. Bosak, V. Dmitriev, Y. Filinchuk and H. Hagemann Physical Review B, 78 , 2008, p172104

Direct Femtosecond Observation of Tight and Loose Ion Pairs upon Photoinduced Bimolecular Electron Transfer O.F. Mohammed, K. Adamczyk, N. Banerji, J. Dreyer, B. Lang, E.T.J. Nibbering and E. Vauthey Angewandte Chemie International Edition, 47 47 , 2008, p9044-9048

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds G. La Macchia, F. Aquilante, V. Veryazov, B.O. Roos and L. Gagliardi Inorganic Chemistry, 47 24 , 2008, p11455-11457

Ruthenium(II) Coordination Chemistry of a Fused Donor-Acceptor Ligand: Synthesis, Characterization and Photoinduced Electron Transfer Reactions of [{Ru(bpy)2}n(TTF-ppb)](PF6)2n (n = 1, 2) C. Goze, N. Dupont, E. Beitler, C. Leiggener, H. Jia, P. Monbaron, S.-X. Liu, A. Neels, A. Hauser and S. Decurtins Inorganic Chemistry, 47 23 , 2008, p11010-11017

Intramolecular Charge-Transfer Dynamics in Covalently Linked Perylene−Dimethylaniline and Cyanoperylene−Dimethylaniline N. Banerji, G. Angulo, I. Barabanov and E. Vauthey Journal of Physical Chemistry A, 112 40 , 2008, p9665-9674

A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2 G. La Macchia, I. Infante, J. Raab, J.K. Gibson and L. Gagliardi Physical Chemistry Chemical Physics, 10 , 2008, p7278-7283

Orbital-free effective embedding potential at nuclear cusps J.M. Garcia-Lastra, J.W. Kaminski and T.A. Wesolowski Journal of Chemical Physics, 129 07 , 2008, p74107

LiSc(BH4)4: A Novel Salt of Li+ and Discrete Sc(BH4)4− Complex Anions H. Hagemann, M. Longhini, J.W. Kaminski, T.A. Wesolowski, R. Cerny, N. Penin, M.H. Sørby, B.A.C. Hauback, G. Severa and C.M. Jensen Journal of Physical Chemistry A, 112 33 , 2008, p7551-7555

Vibrational spectra of Ca(BH4)2 M. Fichtner, K. Chlopek, M. Longhini and H. Hagemann Journal of Physical Chemistry C, 112 30 , 2008, p11575-11579

Ultrafast Photoinduced Charge Separation in Naphthalene Diimide Based Multichromophoric Systems in Liquid Solutions and in a Lipid Membrane N. Banerji, A. Fürstenberg, S. Bhosale, A.L. Sisson, N. Sakai, S. Matile and E. Vauthey Journal of Physical Chemistry B, 112 30 , 2008, p8912-8922

Structure and properties of NaBH4·2H2O and NaBH4 Y. Filinchuk and H. Hagemann European Journal of Inorganic Chemistry, 20 , 2008, p3127-3133

Simultaneous Generation of Different Types of Ion Pairs upon Charge-Transfer Excitation of a Donor−Acceptor Complex Revealed by Ultrafast Transient Absorption Spectroscopy O.F. Mohammed and E. Vauthey Journal of Physical Chemistry A, 112 26 , 2008, p5804-5809

Towards inert and pre-organized d-block-containing receptors for trivalent lanthanides: The synthesis and characterization of triple-helical monometallic OsII and bimetallic OsII-LnIII complexes T. Riis-Johannessen, N. Dupont, G. Canard, GA. Bernardinelli, A. Hauser and C. Piguet Dalton Transactions, 28 , 2008, p3661-3677

A theoretical study of the gas-phase chemiionization reactions La + O   and La + O2 T.K. Todorova, I. Infante, L. Gagliardi and J.M. Dyke Journal of Physical Chemistry A, 112 34 , 2008, p7825-7830

Electron-Phonon Interaction and Charge Carrier Mass Enhancement in SrTiO3 J.L.M. Van Mechelen, D. Van der Marel, C. Grimaldi, A.B. Kuzmenko, N.P. Armitage, N. Reyren, H. Hagemann and I.I. Mazin Physical Review Letters, 100 22 , 2008, p226403

Helicate Extension as a Route to Molecular Wires D. Schultz, F.A.A. Biaso, A. Rehaman Moughal Shahi, M. Geoffroy, K. Rissanen, L. Gagliardi, C.J. Cramer and J.R. Nitschke Chemistry - A European Journal, 14 24 , 2008, p7180-7185

[CpNi(diselenolene)] Neutral Radical Complexes: Electron Paramagnetic Resonance and Density Functional Theory Investigations P. Grosshans, P. Adkine, H. Sidorenkova, M. Nomura, M. Fourmigué and M. Geoffroy Journal of Physical Chemistry A, 112 17 , 2008, p4067-4073

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer J.M. Matxain, E. Rezabal, X. Lopez, J.M. Ugalde and L. Gagliardi Journal of Chemical Physics, 128 19 , 2008, p194315

Energy migration within the 2E state of Cr3+ M. Milos, SA. Kairouani, SA. Rabaste and A. Hauser Coordination Chemistry Reviews, 252 23-24 , 2008, p2540-2551

The interaction between the spin transition and a crystallographic phase transition in the spin-crossover compound [Fe(bbtr)3](ClO4)2: Nucleation, formation of domains and fluctuations I. Krivokapic, C. Enachescu, R. Bronisz and A. Hauser Inorganica Chimica Acta, 361 12-13 , 2008, p3616-3622

Spin transition and relaxation dynamics coupled to a crystallographic phase transition in a polymeric iron(II) spin-crossover system I. Krivokapic, C. Enachescu, R. Bronisz and A. Hauser Chemical Physics Letters, 455 4-6 , 2008, p192-196

Crystallochemical Studies in the Family of Crystals Ba7-xNayF12Cl2-zBrz H. Hagemann, T. Penhouet, A. Rief and F. Kubel Zeitschrift für anorganische und allgemeine Chemie, 634 6-7 , 2008, p1041-1044

Zipper Assembly of Vectorial Rigid-Rod π-Stack Architectures with Red and Blue Naphthalenediimides: Toward Supramolecular Cascade n/p-Heterojunctions A.L. Sisson, N. Sakai, N. Banerji, A. Fürstenberg, E. Vauthey and S. Matile Angewandte Chemie International Edition, 47 20 , 2008, p3727-3729

Excited-State Dynamics of Nitroperylene in Solution: Solvent and Excitation Wavelength Dependence O.F. Mohammed and E. Vauthey Journal of Physical Chemistry A, 112 51 , 2008, p3823-3830

The Restricted Active Space Followed by Second Order Perturbation Theory Method: Theory and Application to the Study of CuO2 and Cu2O2 Systems P.A. Malmqvist, K. Pierloot, A. Rehaman Moughal Shahi, C.J. Cramer and L. Gagliardi Journal of Chemical Physics, 128 20 , 2008, p204109

Is fullerene C60 large enough to host a multiply bonded dimetal? I. Infante, L. Gagliardi and G.E. Scuseria Journal of the American Chemical Society, 130 23 , 2008, p7459-7465

Large Differences in Secondary Metal - Arene Interactions in the Transition Metal Dimers ArMMAr (Ar = Terphenyl; M = Cr, Fe or Co): Implications for Cr-Cr Quintuple Bonding G. La Macchia, L. Gagliardi, P.P. Power and M. Brynda Journal of the American Chemical Society, 130 15 , 2008, p5104-5114

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes C.J. Cramer, J.R. Gour, A. Kinal, M. Wloch, P. Piecuch, A. Rehaman Moughal Shahi and L. Gagliardi Journal of Physical Chemistry A, 112 16 , 2008, p3754-3767

A Dichromium(II) Bis(η8-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic and Theoretical Studies G. Balazs, F.G.N. Cloke, L. Gagliardi, J.C. Green, A. Harrison, P.B. Hitchcock, A. Rehaman Moughal Shahi and O.T. Summerscales Organometallics, 27 9 , 2008, p2013-2020

Synthesis of a stable radical anion via the one electron reduction of a 1,1-bis-phosphinosulfide alkene derivative T. Cantat, F.A.A. Biaso, A.A. Momin, L. Ricard, M. Geoffroy, N. Mézailles and P. Le Floch ChemComm, 7 , 2008, p874-876

Infrared Spectra of ThH2, ThH4, and the Hydride Bridging ThH4(H2)x (x = 1-4) Complexes in Solid Neon and Hydrogen X. Wang, L. Andrews and L. Gagliardi Journal of Physical Chemistry A, 112 8 , 2008, p1754-1761

Infrared Spectra of the WH4(H2)4 Complex in Solid Hydrogen X. Wang, L. Andrews, I. Infante and L. Gagliardi Journal of the American Chemical Society, 130 6 , 2008, p1972-1978

The energy-differences based exact criterion for testing approximations to the functional of the kinetic energy of non-interacting electrons Y.A. Bernard, M. Dulak, J.W. Kaminski and T.A. Wesolowski Journal of Physics A: Mathematical and Theoretical, 41 5 , 2008, p55302

Synthesis of new ethynylbipyridine-linked mono- and bis-tetrathiafulvalenes: electrochemical, spectroscopic, and Ru(II)-binding studies C. Goze, S.-X. Liu, C. Leiggener, L. Sanguinet, E. Levillain, A. Hauser and S. Decurtins Tetrahedron, 64 7 , 2008, p1345-1350

Sm2+ as a probe of crystal field in fluorides and fluorohalides: Effect of pressure and temperature T. Penhouet and H. Hagemann Journal of Alloys and Compounds, 451 1-2 , 2008, p74-76

Solvent and Spectral Effects in the Ultrafast Charge Recombination Dynamics of Excited Donor-Acceptor Complexes S.V. Feskov, V.N. Ionkin, A.I. Ivanov, H. Hagemann and E. Vauthey Journal of Physical Chemistry A, 112 4 , 2008, p594-601

Embedding a multideterminantal wave function in an orbital-free environment T.A. Wesolowski Physical Review A, 77 , 2008, p12504

Photoluminescence of nanocrystalline SrMgF4 prepared by a solution chemical route C. Veitsch, F. Kubel and H. Hagemann Materials Research Bulletin, 43 1 , 2008, p168-175

A theoretical study of AmOn and CmOn (n = 1, 2) A. Kovacs, R.J.M. Konings, J. Raab and L. Gagliardi Physical Chemistry Chemical Physics, 10 , 2008, p1114-1117

Theoretical prediction of linear free energy relationships using proton nucleomers G. La Macchia, L. Gagliardi, G.S. Carlson, A.N. Jay, E. Davis and C.J. Cramer Journal of Physical Organic Chemistry, 21 2 , 2008, p136-145

Probing chiral interfaces by infrared spectroscopic methods M. Bieri, C. Gautier and T. Bürgi Physical Chemistry Chemical Physics, 9 6 , 2007, p671-685

Probing chiral recognition in liquid chromatography by absolute configuration modulation ATR-IR spectroscopy R. Wirz, D. Ferri, T. Bürgi and A. Baiker Spectroscopy Europe, 19 1 , 2007, p8-16

Photocatalysis of dicarboxylic acids over TiO2: An in situ ATR-IR study I. Dolamic and T. Bürgi Journal of Catalysis, 248 2 , 2007, p268-276

Synthesis and application of gold nanoparticles Q.-L. Li and T. Bürgi Xiandai Huagong (Modern Chemical Industry), 27 Suppl , 2007, p378-381

Zipper Assembly of Photoactive Rigid-Rod Naphthalenediimide -Stack Architectures on Gold Nanoparticles and Gold Electrodes N. Sakai, A.L. Sisson, T. Bürgi and S. Matile Journal of the American Chemical Society, 129 51 , 2007, p15758-15759

Synthesis and self-assembly of gold nanoparticles Q.-L. Li, T. Bürgi and H. Chen Gongneng Cailiao Yu Qijian Xuebao (Journal of Functional Materials and Devices), 13 6 , 2007, p580-587

ESR/DFT study of bis-iminophosphorane cation radicals A. Matni, L. Boubekeur, P. Grosshans, N. Mézailles, GA. Bernardinelli, P. Le Floch and M. Geoffroy Magnetic Resonance in Chemistry, 45 12 , 2007, p1011-1017

Molecular Characterization and Subcellular Localization of Macrophage Infectivity Potentiator, a Chlamydia trachomatis Lipoprotein L. Neff, S. Daher, P. Muzzin, U. Spenato, F. Gülaçar, C. Gabay and S. Bas Journal of Bacteriology, 189 13 , 2007, p4739-4748

Optical and structural properties of a Eu(II)-doped silico-aluminate with channel structure and partial site occupation A. Rief, F. Kubel and H. Hagemann Zeitschrift für Naturforschung, 62b 12 , 2007, p1535-1542

Dual Luminescence and Long-lived Charge Separated states in Donor-Acceptor Assemblies based on Tetrathiafulvalene Fused Ruthenium(II)-Polypyridine Complexes C. Leiggener, N. Dupont, S.-X. Liu, C. Goze, S. Decurtins, E. Breitler and A. Hauser Chimia, 61 10 , 2007, p621-625

Ultrafast Excited-State Dynamics in Biological Environments A. Fürstenberg and E. Vauthey Chimia, 61 10 , 2007, p617-620

Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating Arene S. Hong, S.M. Huber, L. Gagliardi, C.J. Cramer and W.B. Tolman Journal of the American Chemical Society, 129 46 , 2007, p14190-14192

A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water D. Hagberg, E. Bednarz, N.M. Edelstein and L. Gagliardi Journal of the American Chemical Society, 129 46 , 2007, p14136-14137

Ultrafast Excited-State Dynamics of Oxazole Yellow DNA Intercalators A. Fürstenberg and E. Vauthey Journal of Physical Chemistry B, 111 43 , 2007, p12610-12620

DFT-Based Studies on the Jahn-Teller Effect in 3d Hexacyanometalates with Orbitally Degenerate Ground States M. Atanasov, P. Comba, C.A. Daul and A. Hauser Journal of Physical Chemistry A, 111 37 , 2007, p9145-9163

Optical investigation of spin-crossover in cobalt(II) bis-terpy complexes C. Enachescu, I. Krivokapic, M. Zerara, J.A. Real, N. Amstutz and A. Hauser Inorganica Chimica Acta, 360 13 , 2007, p3945-3950

Photoinduced Energy Transfer Processes within Dyads of Metallophthalocyanines Compactly Fused to a Ruthenium(II) Polypyridine Chromophore M. Haas, S.-X. Liu, A. Kahnt, C. Leiggener, D.M. Guldi, A. Hauser and S. Decurtins Journal of Organic Chemistry, 72 20 , 2007, p7533-7543

Transition Metal-and Actinide-Containing Systems Studied with Multiconfigurational Quantum Chemical Methods L. Gagliardi in "Reviews in Computational Chemistry" Kenny B. Lipkowitz and Thomas R. Cundari, John Wiley & Sons, Inc., Hoboken, NJ, 25 , 2007, p249-284

Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes I. Infante, J. Raab, J.T. Lyon, B. Liang, L. Andrews and L. Gagliardi Journal of Physical Chemistry A, 111 47 , 2007, p11996-12000

Direct determination of valproic acid in biological fluids by capillary electrophoresis with contactless conductivity detection G. Kavran Belin, S. Krähenbühl and P.C. Hauser Journal of Chromatography B, 847 2 , 2007, p205-209

Acid catalysed backbone rearrangement of cholesta-2,4,6-triene: On the origin of ring A and ring B aromatic steroids in recent sediments P. Schüpfer, Y. Finck, F.A.A. Houot and F.O. Gülaçar Organic Geochemistry, 38 4 , 2007, p671-681

Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory M. Dulak and T.A. Wesolowski Journal of Molecular Modeling, 13 6-7 , 2007, p631-642

First-principles study of the pressure dependence of the structural and vibrational properties of the ternary metal hydride Ca2RuH6 L.A.M. Lawson Daku and H. Hagemann Physical Review B, 76 1 , 2007, p14118

Magnesium Borohydride: Synthesis and Crystal Structure R. Cerny, Y. Filinchuk, H. Hagemann and K. Yvon Angewandte Chemie International Edition, 46 30 , 2007, p5765-5767

Fused Donor–Acceptor Ligands in RuII Chemistry: Synthesis, Electrochemistry and Spectroscopy of [Ru(bpy)3-n(TTF-dppz)n](PF6)2 C. Goze, C. Leiggener, S.-X. Liu, L. Sanguinet, E. Levillain, A. Hauser and S. Decurtins ChemPhysChem, 8 , 2007, p1504-1512

Ultrafast excited-state dynamics of phenyleneethynylene oligomers in solution G. Duvanel, J. Grilj, A. Schuwey, A. Gossauer and E. Vauthey Photochemical and Photobiological Sciences, 6 9 , 2007, p956-963

Rigid-rod push–pull naphthalenediimide photosystems N. Sakai, A.L. Sisson, S. Bhosale, A. Fürstenberg, N. Banerji, E. Vauthey and S. Matile Organic and Biomolecular Chemistry, 5 16 , 2007, p2560-2563

Structure-Fluorescence Contrast Relationship in Cyanine DNA Intercalators: Toward Rational Dye Design A. Fürstenberg, T.G. Deligeorgiev, N.I. Gadjev, A.A. Vasilev and E. Vauthey Chemistry - A European Journal, 13 30 , 2007, p8600-8609

Investigation of the Influence of Solute-Solvent Interactions on the Vibrational Energy Relaxation Dynamics of Large Molecules in Liquids A. Pigliucci, G. Duvanel, L.M. Lawson Daku and E. Vauthey Journal of Physical Chemistry A, 111 28 , 2007, p6135-6145

Intramolecular Mixed-Valence State Through Silicon or Germanium Double Bridges in Rigid Bis(Tetrathiafulvalenes) F.A.A. Biaso, M. Geoffroy, E. Canadell, P. Auban-Senzier, E. Levillain, M. Fourmigué and N. Avarvari Chemistry - A European Journal, 13 19 , 2007, p5394-5400

Hohenberg-Kohn-Sham Density Functional Theory: The formal basis for a family of succesful and still evolving computational methods for modelling interactions in complex chemical systems T.A. Wesolowski in "Molecular Materials with Specific Interactions: Modeling and Design" A.W. Sokalski, Ed., Springer Verlag, 2007, p153-202

Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory M. Dulak, J.W. Kaminski and T.A. Wesolowski Journal of Chemical Theory and Computation, 3 3 , 2007, p735-745

Excited-State Dynamics of Donor-Acceptor Bridged Systems Containing a Boron-Dipyrromethene Chromophore: Interplay between Charge Separation and Reorientational Motion G. Duvanel, N. Banerji and E. Vauthey Journal of Physical Chemistry A, 111 25 , 2007, p5361-5369

[M(CO)4PPh3]·- radicals (M = Cr, Mo, W): DFT and single crystal EPR investigations T.A. Berclaz, B. Ndiaye, S. Bhat, A. Jouaiti and M. Geoffroy Chemical Physics Letters, 440 4-6 , 2007, p224-228

Self-sorting Subcomponent Rearrangement During Crystallization M. Hutin, C.J. Cramer, L. Gagliardi, A.R.M. Shahi, GA. Bernardinelli, R. Cerny and J.R. Nitschke Journal of the American Chemical Society, 129 28 , 2007, p8774-8780

Capturing Transient Electronic and Molecular Structures in Liquids by Picosecond X-Ray Absorption Spectroscopy W. Gawelda, V.T. Pham, A. El Nahhas, M. Kaiser, Y. Zaushitsyn, S.L. Johnson, D. Grolimund, R. Abela, A. Hauser, C. Bressler and M. Chergui American Institute of Physics Conference Proceedings, 882 , 2007, p31-36

An Experimental and Computational Study on Intramolecular Charge Transfer: A Tetrathiafulvalene Fused Dipyridophenazine Molecule C. Jia, S.-X. Liu, C. Tanner, C. Leiggener, A. Neels, L. Sanguinet, E. Levillain, S. Leutwyler, A. Hauser and S. Decurtins Chemistry - A European Journal, 13 13 , 2007, p3804-3812

Anomalous superhyperfine tensor observed in BaFCl doped with the 5d1 ion La2+: Role of 5d-4f hybridization J.M. Garcia-Lastra, H. Bill, M.T. Barriuso, J.A. Aramburu and M. Moreno Physical Review B, 75 15 , 2007, p155118

A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6 J. Raab, R.H. Lindh, X. Wang, L. Andrews and L. Gagliardi Journal of Physical Chemistry A, 111 28 , 2007, p6383-6387

Tuning the Polarization Along Linear Polyaromatic Strands for Rationally Inducing Mesomorphism in Lanthanide Nitrate Complexes E. Terazzi, L. Guénée, , GA. Bernardinelli, B. Donnio, D. Guillon and C. Piguet Chemistry - A European Journal, 13 6 , 2007, p1674-1691

Ab initio static and molecular dynamics study of 4-styrylpyridine: Structure, energy and reactivity of the cis and trans isomers in the ground state L.A.M. Lawson Daku, J. Linares and M.-L. Boillot ChemPhysChem, 8 9 , 2007, p1402-1416

Ab initio study of the Z -E isomerization pathways of N-benzylideneaniline A. Gaenko, A. Devarajan, L. Gagliardi, R. Lindh and G. Orlandi Theoretical Chemistry Accounts, 118 1 , 2007, p271-279

Comment on "On the original proof by reductio ad absurdum of the Hohenberg-Kohn theorem for many-electron Coulomb systems" W. Szczepanik, M. Dulak and T.A. Wesolowski International Journal of Quantum Chemistry, 107 3 , 2007, p762-763

Quantum Chemical Characterization of Low-energy States of Calicene in the Gas Phase and Solution G. Ghigo, A. Rehaman Moughal Shahi, L. Gagliardi, L.M. Solstad and C.J. Cramer Journal of Organic Chemistry, 72 8 , 2007, p2823-2831

Structural Determination of a Short-lived Iron(II) Complex by Picosecond X-ray Absorption Spectroscopy W. Gawelda, V.-T. Pham, M. Benfatto, Y. Zaushitsyn, M. Kaiser, D. Grolimund, S.L. Johnson, R. Abela, A. Hauser, C. Bressler and M. Chergui Physical Review Letters, 98 , 2007, p57401

Light-induced phase separation in the [Fe(ptz)6](BF4)2 spin-crossover single crystal F. Varret, K. Boukheddaden, C. Chong, A. Goujon, B. Gillon, J. Jeftic and A. Hauser Europhysics Letters, 77 3 , 2007, p30007

The maximum multiplicity of the covalent chemical bond B.O. Roos, A. Borin and L. Gagliardi Angewandte Chemie International Edition, 46 9 , 2007, p1469-1472

Multiconfigurational quantum chemical methods for molecular systems containing actinides L. Gagliardi and B.O. Roos Chemical Society Reviews, 36 6 , 2007, p893-903

Pocket and Antipocket conformations for the CH4@C84 endohedral fullerene A. Rehaman, L. Gagliardi and P. Pyykkö International Journal of Quantum Chemistry, 107 5 , 2007, p1162-1169

Infrared and polarized Raman spectra of dixanthinium tetrachlorozincate single crystal S. Kalyanaraman, V. Krishnakumar, H. Hagemann and K. Ganesan Journal of Physics and Chemistry of Solids, 68 2 , 2007, p256-263

Mixed PbFBr1-xIx crystals: structural and spectroscopic investigations H. Hagemann, A. Rief, F. Kubel, J.L.M. Van Mechelen, F. Tran and P. Blaha Journal of Physics: Condensed Matter, 19 3 , 2007, p36214

Spin-crossover in cobalt(II) imine complexes I. Krivokapic, M. Zerara, L.A.M. Lawson Daku, A. Vargas, C. Enachescu, C. Ambrus, P. Tregenna-Piggott, N. Amstutz, E. Krausz and A. Hauser Coordination Chemistry Reviews, 251 , 2007, p364-378

Enantiodiscrimination between an N-acetyl-L-cysteine SAM and proline: an in situ spectroscopic and computational study M. Bieri and T. Bürgi ChemPhysChem, 7 2 , 2006, p514-523

Ferrocene-containing optically active liquid-crystalline side-chain polysiloxanes with planar chirality J. Brettar, T. Bürgi, B. Donnio, D. Guillon, R. Klappert, T. Scharf and R. Deschenaux Advanced Functional Materials, 16 2 , 2006, p260-267

Simultaneous in situ monitoring of surface and gas species and surface properties by modulation excitation polarization-modulation infrared reflection-absorption spectroscopy: CO oxidation over Pt film A. Urakawa, T. Bürgi, H.-P. Schläpfer and A. Baiker Journal of Chemical Physics, 124 5 , 2006, p54717-11

Adsorption kinetics of L-glutathione on gold and structural changes during self-assembly: an in situ ATR-IR and QCM study M. Bieri and T. Bürgi Physical Chemistry Chemical Physics, 8 4 , 2006, p513-520

Kinetic analysis using square-wave stimulation in modulation excitation spectroscopy: Mixing property of a flow-through PM-IRRAS cell A. Urakawa, T. Bürgi and A. Baiker Chemical Physics, 324 2-3 , 2006, p653-658

Modulation Excitation PM-IRRAS: A New Possibility for Simultaneous Monitoring of Surface and Gas Species and Surface Properties A. Urakawa, T. Bürgi and A. Baiker Chimia, 60 4 , 2006, p231-233

Chromatographic Resolution, Solution and Crystal Phase Conformations, and Absolute Configuration of tert-Butyl(dimethylamino)phenylphosphine-Borane Complex J.-V.A. Naubron, L. Giordano, F.A.A. Fotiadu, T. Bürgi, N. Vanthuyne, C. Roussel and GA. Buono Journal of Organic Chemistry, 71 15 , 2006, p5586-5593

Photoassisted Decomposition of Malonic Acid on TiO2 Studied by in Situ Attenuated Total Reflection Infrared Spectroscopy I. Dolamic and T. Bürgi Journal of Physical Chemistry B, 110 30 , 2006, p14898-14904

Chiral N-Isobutyryl-cysteine Protected Gold Nanoparticles: Preparation, Size Selection, and Optical Activity in the UV-vis and Infrared C. Gautier and T. Bürgi Journal of the American Chemical Society, 128 34 , 2006, p11079-11087

D-Penicillamine Adsorption on Gold: An in Situ ATR-IR Spectroscopic and QCM Study M. Bieri and T. Bürgi Langmuir, 22 20 , 2006, p8379-8386

Probing Chiral Nanoparticles and Surfaces by Infrared Spectroscopy C. Gautier, M. Bieri, I. Dolamic, S. Angeloni, J. Boudon and T. Bürgi Chimia, 60 11 , 2006, p777-782

Attenuated Total Reflection Infrared Spectroscopy of Solid Catalysts Functioning in the Presence of Liquid-Phase Reactants T. Bürgi and A. Baiker in "Advances in Catalysis" Ed. by H. Knüpffer, Academic Press, 50 , 2006, p227-283

The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites C.A. Corminboeuf, F. Tran and J. Weber Journal of Molecular Structure: THEOCHEM, 762 1-3 , 2006, p1-7

Neutral, Radical [CpNi(dithiolene)] Complexes with Flexible, Nonplanar Seven-Membered Rings: [CpNi{S2C2S2(CH2)2X}] (X = CH2, CF2, C=CH2, S, C=O) M. Nomura, M. Geoffroy, P. Adkine and M. Fourmigué European Journal of Inorganic Chemistry, 2006 24 , 2006, p5012-5021

Chiroptical and Computational Studies of a Bridled Chiroporphyrin and of Its Nickel(II), Copper(II), and Zinc(II) Complexes GA. Maheut, A. Castaings, J. Pécaut, L.A.M. Lawson Daku, G. Pescitelli, L. Di Bari and J.-C. Marchon Journal of the American Chemical Society, 128 19 , 2006, p6347-6356

Photoswitching of the Dielectric Constant of the Spin-Crossover Complex [Fe(L)(CN)2]H2O SA. Bonhommeau, T. Guillon, L.A.M. Lawson Daku, P. Demont, J.A Sanchez Costa, J.-F.A. Létard, GA. Molnár and A. Bousseksou Angewandte Chemie International Edition, 45 10 , 2006, p1625-1629

Ab initio calculations of external-field shifts of the 661-nm quadrupolar clock transition in neutral Ag atoms S. Topcu, J. Nasser, L.A.M. Lawson Daku and S. Fritzsche Physical Review A, 73 4 , 2006, p42503

Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy: Numerical Consequences in Orbital-Free Embedding Calculations M. Dulak and T.A. Wesolowski Journal of Chemical Theory and Computation, 2 6 , 2006, p1538-1543

Nanostructured thin-film tungsten trioxide photoanodes for solar water and sea-water splitting J. Augustynski, R. Solarska, H. Hagemann and C. Santato Proceedings of SPIE-The International Society for Optical Engineering, 6340 J , 2006, p136-145

Photoinduced bimolecular electron transfer investigated by femtosecond time-resolved infrared spectroscopy O.F. Mohammed, N. Banerji, B. Lang, E.T.J Nibbering and E. Vauthey Journal of Physical Chemistry A, 110 51 , 2006, p13676-13680

Ultrafast Dynamics of Fluorescent DNA Intercalators A. Fürstenberg, M.D. Julliard, T.G. Deligeorgiev, N.I. Gadjev, A.A. Vassilev and E. Vauthey in "Femtochemistry VII: Fundamental Ultrafast Processes in Chemistry, Physics, and Biology" A. W. Castleman Jr., M. L. Kimble Eds., Elsevier, 2006, p391-395

Exploring the Actinide-Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2 B.A.O. Roos, P.-A. Malmqvist and L. Gagliardi Journal of the American Chemical Society, 128 51 , 2006, p17000-17006

On the nature of the metal-metal multiple bond L. Gagliardi and B.O. Roos in "Lecture Series on Computer and Computational Sciences" Brill Academic Publisher, 6 , 2006, p6-22

Effect of cetyltrimethylammonium bromide on the migration of polyaromatic hydrocarbons in capillary electrokinetic chromatography G. Kavran Belin, F.B. Erim and F.O. Gülaçar Talanta, 69 3 , 2006, p596-600

Formation and Structure of a Stable Monoradical Cation by Reduction of a Diphosphafulvenium Salt F.A.A. Biaso, T. Cantat, N. Mézailles, L. Ricard, P. Le Floch and M. Geoffroy Angewandte Chemie International Edition, 45 42 , 2006, p7036-7039

Electronic Structure, Spectroscopic Properties, and Reactivity of Molybdenum and Tungsten Nitrido and Imido Complexes with Diphosphine Coligands: Influence of the trans Ligand K. Mersmann, A. Hauser, N. Lehnert and F. Tuczek Inorganic Chemistry, 45 , 2006, p5044-5056

Density-functional theory investigation of the geometric, energetic and optical properties of the cobalt(II)tris(2,2'-bipyridine) complex in the high-spin and in the Jahn-Teller active low-spin state A. Vargas, M. Zerara, E. Krausz, A. Hauser and L.A.M. Lawson Daku Journal of Chemical Theory and Computation, 2 , 2006, p1342-1359

Preparation and characterization of 3-(4,5-ethylenedithio-1,3-dithiol-2-ylidene)naphthopyranone: a luminescent redox-active donor–acceptor compound S. Dolder, S.-X. Liu, X. Guégano, M. Atanasov, C.A. Daul, C. Leiggener, A. Hauser, A. Neels and S. Decurtins Tetrahedron, 62 48 , 2006, p11106-11111

Synthesis and properties of the bifunctional luminophors 3-[4-(4'-N,N-dimethylaminophenyl)butyl]perylene and 3-(4'-N,N-dimethylaminophenyl)perylene I.I. Barabanov, V.V. Korolev, N.P. Gritsan and E. Vauthey Mendeleev Communications, 16 4 , 2006, p226-228

[CpNi(dithiolene)] (and Diselenolene) Neutral Radical Complexes M. Nomura, T. Cauchy, M. Geoffroy, P. Adkine and M. Fourmigué Inorganic Chemistry, 45 20 , 2006, p8194-8204

Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp2MI Compounds [M = Ce(III), U(III)] L. Gagliardi and C.J. Cramer Inorganic Chemistry, 45 23 , 2006, p9442-9447

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models C.J. Cramer, A. Kinal, M. Wloch, P. Piecuch and L. Gagliardi Journal of Physical Chemistry A, 110 40 , 2006, p11557-11568

On the crystallochemical origin of the disordered form of Ba7(EuII)F12Cl2 and the structural changes induced at high temperature F. Kubel and H. Hagemann Crystal Research and Technology, 41 10 , 2006, p1005-1012

Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable 1Ag Ground State G. La Macchia, M. Brynda and L. Gagliardi Angewandte Chemie International Edition, 45 37 , 2006, p6210-6213

EPR and DFT Studies of the Structure of Phosphinyl Radicals Complexed by a Pentacarbonyl Transition Metal B. Ndiaye, S. Bhat, A. Jouaiti, T.A. Berclaz, GA. Bernardinelli and M. Geoffroy Journal of Physical Chemistry A, 110 31 , 2006, p9736-9742

Prediction of new inorganic molecules with quantum chemical methods L. Gagliardi Theoretical Chemistry Accounts, 116 1-3 , 2006, p307-315

Fermi Resonances of Borohydrides in a Crystalline Environment of Alkali Metals P. Carbonnière and H. Hagemann Journal of Physical Chemistry A, 110 32 , 2006, p9927-9933

Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence A. Pigliucci, P. Nikolov, A. Rehaman, L. Gagliardi, C.J. Cramer and E. Vauthey Journal of Physical Chemistry A, 110 33 , 2006, p9988-9994

Photochemistry of Fe(III) and sulfosalicylic acid aqueous solutions I.P. Pozdnyakov, V.F. Plyusnin, V.P. Grivin, D.Y. Vorobyev, N.M. Bazhin, S.A. Pagès and E. Vauthey Journal of Photochemistry and Photobiology A: Chemistry, 182 1 , 2006, p75-81

Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites M. Zbiri, C.A. Daul and T.A. Wesolowski Journal of Chemical Theory and Computation, 2 , 2006, p1106-1111

Photoproduction of Proton Gradients with pi-Stacked Fluorophore Scaffolds in Lipid Bilayers. S. Bhosale, A.L. Sisson, P. Talukdar, A. Fürstenberg, N. Banerji, E. Vauthey, G. Bollot, J. Mareda, C. Röger, F. Würthner, N. Sakai and S. Matile Science, 313 5783 , 2006, p84-86

One-electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modeling of Complex Polyatomic Systems T.A. Wesolowski in " Computational Chemistry: Reviews of Current Trends" World Scientific, 10 , 2006, p1-82

A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry M. Brynda, L. Gagliardi, P.-O. Widmark, P.P. Power and B.A.O. Roos Angewandte Chemie International Edition, 45 23 , 2006, p3804-3807

Photolysis of sulfosalicylic acid in aqueous solutions over a wide pH range I.P. Pozdnyakov, V.F. Plyusnin, V.P. Grivin, D.Y. Vorobyev, N.M. Bazhin and E. Vauthey Journal of Photochemistry and Photobiology A: Chemistry, 181 1 , 2006, p37-43

Water trapped in dibenzo-18-crown-6: theoretical and spectroscopic (IR, Raman) studies M. Dulak, R. Bergougnant, K.M. Fromm, H. Hagemann, A.Y. Robin and T.A. Wesolowski Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 64 2 , 2006, p532-548

Ultrafast Excited State Dynamics of the Perylene Radical Cation Generated upon Bimolecular Photoinduced Electron Transfer Reaction S.A. Pagès, B. Lang and E. Vauthey Journal of Physical Chemistry A, 110 24 , 2006, p7547-7553

Ultrafast Excited-State Dynamics of DNA Fluorescent Intercalators: New Insight into the Fluorescence Enhancement Mechanism A. Fürstenberg, M.D. Julliard, T.G. Deligeorgiev, N.I. Gadjev, A.A. Vasilev and E. Vauthey Journal of the American Chemical Society, 128 23 , 2006, p7661-7669

Photoexcitation and Relaxation Dynamics of Catecholato–Iron(III) Spin-Crossover Complexes C. Enachescu, A. Hauser, J.-J. Girerd and M.-L. Boillot ChemPhysChem, 7 , 2006, p1127-1135

Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule A. Hauser, C. Enachescu, L.A.M. Lawson Daku, A. Vargas and N. Amstutz Coordination Chemistry Reviews, 250 13-14 , 2006, p1642-1652

A redox-active tri star molecule: merging of TTF and HAT chemistry C. Jia, S.-X. Liu, C. Tanner, C. Leiggener, L. Sanguinet, E. Levillain, S. Leutwyler, A. Hauser and S. Decurtins ChemComm, 17 , 2006, p1878-1880

Ultrafast Solvation Dynamics of Coumarin 153 in Imidazolium-Based Ionic Liquids B. Lang, G. Angulo and E. Vauthey Journal of Physical Chemistry A, 110 22 , 2006, p7028-7034

On the electron leak problem in orbital-free embedding calculations M. Dulak and T.A. Wesolowski Journal of Chemical Physics, 124 16 , 2006, p164101

The Characterisation of Molecular Alkali-Metal Azides J.S. Ogden, J.M. Dyke, W. Levason, F. Ferrante and L. Gagliardi Chemistry - A European Journal, 12 13 , 2006, p3580-3586

Investigations of bimolecular photoinduced electron transfer reactions in polar solvents using ultrafast spectroscopy E. Vauthey Journal of Photochemistry and Photobiology A: Chemistry, 179 , 2006, p1-12

Mechanism of Nitrate Reduction by Desulfovio desulfuricans Nitrate Reductase - A Theoretical Investigation M. Leopoldini, N. Russo, M. Toscano, M. Dulak and T.A. Wesolowski Chemistry - A European Journal, 12 9 , 2006, p2532-2541

Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues C.J. Cramer, M. Wloch, P. Piecuch, C. Puzzarini and L. Gagliardi Journal of Physical Chemistry A, 11 5 , 2006, p1991-2004

Quantum Chemistry Predicts Multiply Bonded Diuranium Compounds to Be Stable B.A.O. Roos and L. Gagliardi Inorganic Chemistry, 45 2 , 2006, p803-807

EPR and DFT studies of the one-electron reduction product of phospholium cations P. Adkine, T. Cantat, E. Deschamps, L. Ricard, N. Mézailles, P. Le Floch and M. Geoffroy Physical Chemistry Chemical Physics, 8 , 2006, p862-868

Optical and vibrational properties of (MnF6)4- complexes in cubic fluoroperovskites: insight through embedding calculations using Kohn-Sham equations with constrained electron density J.M. Garcia-Lastra, T.A. Wesolowski, M.T. Barriuso, J.A. Aramburu and M. Moreno Journal of Physics: Condensed Matter, 18 5 , 2006, p1519-1534

Inter- and Intramolecular Interactions in Some Supramolecular Photochemical Systems S. Delahaye, C. Loosli, S.-X. Liu, S. Decurtins, G. Labat, A. Neels, A. Loosli, T.R. Ward and A. Hauser Advanced Functional Materials, 16 2 , 2006, p286-295

Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory R. Kevorkyants, M. Dulak and T.A. Wesolowski Journal of Chemical Physics, 124 , 2006, p24104

Chromium tricarbonyl complex of phosphaalkene: Crystal structure and electrochemistry of the Cr(CO)3 complex of PhC(H)=PMes*, EPR and DFT studies of its radical anion C. Gouverd, M. Brynda, T.A. Berclaz and M. Geoffroy Journal of Organometallic Chemistry, 691 1-2 , 2006, p72-78

Interaction of Water, Alkyl Hydroperoxide, and Allylic Alcohol with a Single-Site Homogeneous Ti-Si Epoxidation Catalyst: A Spectroscopic and Computational Study A. Urakawa, T. Bürgi, P. Skrabal, F. Bangerter and A. Baiker Journal of Physical Chemistry B, 109 6 , 2005, p2212-2221

Combined in situ attenuated total reflection infrared and UV-vis spectroscopic study of alcohol oxidation over Pd/Al2O3 T. Bürgi Journal of Catalysis, 229 1 , 2005, p55-63

L-Glutathione Chemisorption on Gold and Acid/Base Induced Structural Changes: A PM-IRRAS and Time-Resolved in Situ ATR-IR Spectroscopic Study M. Bieri and T. Bürgi Langmuir, 21 4 , 2005, p1354-1363

Enantioselective hydrogenation of a-hydroxyketones over cinchona-modified Pt: influence of reactant and modifier structure O.J. Sonderegger, G.M.-W. Ho, T. Bürgi and A. Baiker Journal of Molecular Catalysis A: Chemical, 229 1-2 , 2005, p19-24

Enantioselective hydrogenation of aromatic ketones over cinchona-modified rhodium: a new opportunity? O.J. Sonderegger, G.M.-W. Ho, T. Bürgi and A. Baiker Journal of Catalysis, 230 2 , 2005, p499-506

Probing enantiospecific interactions between proline and an L-glutathione self-assembled monolayer by modulation excitation ATR-IR spectroscopy M. Bieri and T. Bürgi Journal of Physical Chemistry B, 109 20 , 2005, p10243-10250

Conformational rigidity: a necessary prerequisite of chiral modifiers used in heterogeneous enantioselective catalysis? E. Orglmeister, T. Bürgi, T. Mallat and A. Baiker Journal of Catalysis, 232 1 , 2005, p137-142

Competition at Chiral Metal Surfaces: Fundamental Aspects of the Inversion of Enantioselectivity in Hydrogenations on Platinum N. Bonalumi, A. Vargas, D. Ferri, T. Bürgi, T. Mallat and A. Baiker Journal of the American Chemical Society, 127 23 , 2005, p8467-8477

Adsorption Kinetics, Orientation, and Self-Assembling of N-Acetyl-L-cysteine on Gold: A Combined ATR-IR, PM-IRRAS, and QCM Study M. Bieri and T. Bürgi Journal of Physical Chemistry B, 109 47 , 2005, p22476-22485

Synthesis and Characterization of Tetrahedral Ru3O Clusters with Intrinsic Framework Chirality: A Chiral Probe of the Intact Cluster Catalysis Concept L. Vieille-Petit, G. Süss-Fink, B. Therrien, T.R. Ward, H. StÅ“ckli-Evans, G.A. Labat, L. Karmazin-Brelot, A. Neels, T. Bürgi, R.G. Finke and C.M. Hagen Organometallics, 24 25 , 2005, p6104-6119

Vibrational circular dichroism of N-acetyl-L-cysteine protected gold nanoparticles C. Gautier and T. Bürgi ChemComm, 43 , 2005, p5393-5395

Applied density functional theory and the deMon codes 1964-2004 D.R. Salahub, A. Goursot, J. Weber, A.M. Köster and A. Vela in "Theory and Applications of Computational Chemistry : The First 40 Years. A Volume of Technical and Historical Perspectives" C.E. Dykstra, G. Franking, K.S. Kim and G.E. Scuseria, eds., Elsevier, Amsterdam, 2005, p1079

Reactivity of Copper(I) Complexes with Tripodal Ligands towards O2: Structures of a Precursor [L3CuI(NCCH3)](BF4), L3 = Tris(3-isopropyl-4,5-trimethylenepyrazolyl)methane and of its Oxidation Product [L3CuII(-OH)2CuIIL3](BF4)2 with Strong Antiferromagnetic Spin-Spin Coupling W. Kaim, C. Titze, T. Schurr, M. Sieger, L.A.M. Lawson Daku, J. Jordanov, D.A. Rojas, A.M. García and J. Manzur Zeitschrift für anorganische und allgemeine Chemie, 631 13-14 , 2005, p2568-2574

Vibrational and electronic circular dichroism of Δ-TRISPHAT [tris(tetrachlorobenzenediolato)phosphate(V)] anion D. Bas, T. Bürgi, J.A. Lacour, J.A. Vachon and J. Weber Chirality, 17 S1 , 2005, p143-148

Enantioseparation of baclofen with highly sulfated β-cyclodextrin by capillary electrophoresis with laser-induced fluorescence detection G. Kavran Belin, S. Rudaz and J.-L. Veuthey Journal of Separation Science, 28 16 , 2005, p2187-2192

Optical properties of thin films of [Ru(bpy)3][NaCr(ox)3] polymeric networks S. Rabaste, N. Amstutz, A. Hauser and A. Pillonnet Applied Physics Letters, 87 25 , 2005, p251904-251907

Electron Paramagnetic Resonance: Nonlinear Least-Squares Fitting of the Hamiltonian Parameters from Powder Spectra with the Levenberg-Marquardt Algorithm E.J. Soulié and T. Berclaz Applied Magnetic Resonance, 29 2 , 2005, p401-416

Hot recombination of photogenerated ion pairs V. Gladkikh, A.I. Burshtein, S.V. Feskov, A.I. Ivanov and E. Vauthey Journal of Chemical Physics, 123 24 , 2005, p244510-244510

A water-soluble prodrug of cyclosporine A for ocular application: A stability study F. Lallemand, P. Perrottet, O. Felt-Baeyens, W. Kloeti, F. Philippoz, J. Marfurt, K. Besseghir and R. Gurny European Journal of Pharmaceutical Sciences, 26 1 , 2005, p124-129

How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model C.R. Kinsinger, B.F. Gherman, L. Gagliardi and C.J. Cramer Journal of Biological Inorganic Chemistry, 10 7 , 2005, p778-789

Metal-Polyhydride Molecules Are Compact Inside a Fullerene Cage L. Gagliardi Journal of Chemical Theory and Computation, 1 6 , 2005, p1172-1175

Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): Revisiting the Correlation between the M-M Bond Length and the δ→δ* Transition Energy F. Ferrante, L. Gagliardi, B.E. Bursten and A.P. Sattelberger Inorganic Chemistry, 44 34 , 2005, p8476-8480

Intra- vs Intermolecular Photoinduced Electron Transfer Reactions of a Macrocyclic Donor-Acceptor Dyad E.G. Moore, P.V. Bernhardt, A. Fürstenberg, M.J. Riley and E. Vauthey Journal of Physical Chemistry A, 109 51 , 2005, p11715-11723

Ordering of the heavy anions in mixed BaFBr0.5I0.5 crystals: Experimental results J.M. Rey, H. Bill, H. Hagemann and F. Kubel Physical Review B, 72 18 , 2005, p184107

Metal Analyses in Environmental and Pharmaceutical Samples by Capillary Electrophoresis with Methyl 3-Amino-3-(pyridin-3-yl)propanoate Dihydrochloride as a New Ion-Pairing Reagent G. Kavran Belin and F.O. Gülaçar Helvetica Chimica Acta, 88 8 , 2005, p2322-2332

Orbital-free embedding applied to the calculation of induced dipole moments in CO2.. X( X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes C.R. Jacob, T.A. Wesolowski and L. Visscher Journal of Chemical Physics, 123 17 , 2005, p174104

Preface to the symposium: Explicit Density Functional of the Kinetic Energy in Computer Simulations at Atomistic Level T.A. Wesolowski Lecture Series on Computer and Computational Sciences, 4 , 2005, p1442-1444

Study of Mn2+-doped fluoroperovskites by means of the Kohn-Sham Constrained Electron Density embedding formalism J.M. Garcia-Lastra, T.A. Wesolowski, M.T. Barriuso, J.A. Aramburu and M. Moreno Lecture Series on Computer and Computational Sciences, 4 , 2005, p1445-1449

Adaptive grid technique for computer simulations of condensed matter using orbital-free embedding formalism M. Dulak and T.A. Wesolowski Lecture Series on Computer and Computational Sciences, 3 , 2005, p282-288

Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond L. Gagliardi and B.A.O. Roos Nature, 433 7028 , 2005, p848-851

A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms J. Paulovic, L. Gagliardi, J.M. Dyke and K. Hirao Journal of Chemical Physics, 122 14 , 2005, p144317

A very short uranium-uranium bond: The predicted metastable U22+ L. Gagliardi, P. Pyykkö and B.A.O. Roos Physical Chemistry Chemical Physics, 7 12 , 2005, p2415-2417

The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: a theoretical study G. Ghigo, M. Ciofalo, L. Gagliardi, G. La Manna and C.J. Cramer Journal of Physical Organic Chemistry, 18 11 , 2005, p1099-1106

The Electronic Spectrum of the UO2 Molecule L. Gagliardi, M.C. Heaven, J.W. Krogh and B.A.O. Roos Journal of the American Chemical Society, 127 1 , 2005, p86-91

The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study D. Hagberg, G. Karlström, B.A.O. Roos and L. Gagliardi Journal of the American Chemical Society, 127 41 , 2005, p14250-14256

Modeling solvent effects on electron spin resonance hyperfine couplings by frozen-density embedding J. Neugebauer, M.J. Louwerse, P. Belanzoni, T.A. Wesolowski and E.J. Baerends Journal of Chemical Physics, 123 , 2005, p114101

Effect of the Excitation Wavelength on the Ultrafast Charge Recombination Dynamics of Donor-Acceptor Complexes in Polar Solvents O. Nicolet, N. Banerji, S.A. Pagès and E. Vauthey Journal of Physical Chemistry A, 109 37 , 2005, p8236-8245

One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase M. Dulak, R. Kevorkyants, F. Tran and T.A Wesolowski Chimia, 59 7-8 , 2005, p488-492

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151 J. Neugebauer, C.R. Jacob, T.A. Wesolowski and E.J. Baerends Journal of Physical Chemistry A, 109 34 , 2005, p7805-7814

DFT study of mixed-valent Mn(II/III) hexacyanide cluster C. Daul, CA. Rauzy, S. Decurtins, P. Franz and A. Hauser International Journal of Quantum Chemistry, 101 6 , 2005, p753-760

Thermal- and Photoinduced Spin-State Switching in an Unprecedented Three-Dimensional Bimetallic Coordination Polymer V. Niel, A.L. Thompson, A.A.E. Goeta, C. Enachescu, A. Hauser, A. Galet, M.C. Muñoz and J.A.A. Real Chemistry - A European Journal, 11 7 , 2005, p2047-2060

Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+ A. Fouqueau, M.E. Casida, L.A.M. Lawson Daku, A. Hauser and F. Neese Journal of Chemical Physics, 122 4 , 2005, p44110

Tuning the Decay Time of Lanthanide-Based Near Infrared Luminescence from Micro- to Milliseconds through d->f Energy Transfer in Discrete Heterobimetallic Complexes S.A. Torelli, D. Imbert, M. Cantuel, GA. Bernardinelli, S. Delahaye, A. Hauser, J.-C.G. Bünzli and C. Piguet Chemistry - A European Journal, 11 11 , 2005, p3228-3242

Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2'-bipyridine) Complex L.A.M. Lawson Daku, A. Vargas, A. Hauser, A. Fouqueau and M.E. Casida ChemPhysChem, 6 7 , 2005, p1393-1410

Synthesis and Electrochemical and Photophysical Studies of Tetrathiafulvalene-Annulated Phthalocyanines C. Loosli, C. Jia, S.-X. Liu, M. Haas, M.A. Dias, E. Levillain, A. Neels, G. Labat, A. Hauser and S. Decurtins Journal of Organic Chemistry, 70 13 , 2005, p4988-4992

Oxidation products of iminophosphorane and bis-iminophosphorane: An EPR study A. Matni, L. Boubekeur, N. Mézailles, P. Le Floch and M. Geoffroy Chemical Physics Letters, 411 1-3 , 2005, p23-27

Time-Resolved Spectroscopy of the Metal-to-Metal Charge Transfer Excited State in Dinuclear Cyano-Bridged Mixed-Valence Complexes B.P. Macpherson, P.V. Bernhardt, A. Hauser, S.A. Pagès and E. Vauthey Inorganic Chemistry, 44 15 , 2005, p5530-5536

Tuning the Photophysical Behavior of Luminescent Cyclam Derivatives by Cation Binding and Excited State Redox Potential E.G. Moore, P.V. Bernhardt, A. Fürstenberg, M.J. Riley, T.A. Smith and E. Vauthey Journal of Physical Chemistry A, 109 17 , 2005, p3788-3796

Ground States, Excited States, and Metal-Ligand Bonding in Rare Earth Hexachloro Complexes: A DFT-Based Ligand Field Study M. Atanasov, C. Daul, H.U. Güdel, T.A. Wesolowski and M. Zbiri Inorganic Chemistry, 44 8 , 2005, p2954-2963

Using the Diphosphanyl Radical as a Potential Spin Label: Effect of Motion on the EPR Spectrum of an R1(R2)P--PR1 Radical L. Cataldo, C. Dutan, S.K. Misra, S. Loss, H.A. Grützmacher and M. Geoffroy Chemistry - A European Journal, 11 11 , 2005, p3463-3468

Approximating the kinetic energy functional Ts[ρ]: lessons from four-electron systems. T.A. Wesolowski Molecular Physics, 103 6-8 , 2005, p1165-1167

Transient Grating Investigations at Liquid-Liquid Interfaces A. Punzi, P. Brodard and E. Vauthey Chimia, 59 3 , 2005, p116-118

Inter- and intra-configurational transitions of europium (II) in Ba2Mg3F10 J.M. Rey, J.R.G. Thorne, R.G. Denning and H. Bill Journal of Physics: Condensed Matter, 17 12 , 2005, p1861-1868

Application of Transient Evanescent Grating Techniques to the Study of Liquid/Liquid Interfaces P. Brodard and E. Vauthey Journal of Physical Chemistry B, 109 10 , 2005, p4668-4678

The merits of the frozen-density embedding scheme to model solvatochromic shifts. J. Neugebauer, M.J. Louwerse, E.J. Baerends and T.A. Wesolowski Journal of Chemical Physics, 122 9 , 2005, p94115

Excited-state dynamics of the fluorescent probe Lucifer Yellow in liquid solutions and in heterogeneous media A. Fürstenberg and E. Vauthey Photochemical and Photobiological Sciences, 4 3 , 2005, p260-267

Effects of milling, doping and cycling of NaAlH4 studied by vibrational spectroscopy and X-ray diffraction S. Gomes, G. Renaudin, H. Hagemann, K. Yvon, M.P. Sulic and C.M. Jensen Journal of Alloys and Compounds, 390 1-2 , 2005, p305-313

Synthesis and X-ray Crystal Structure of a Cationic Homoleptic (SPS)2Rh(III) Complex and EPR Study of Its Reduction Process M. Doux, N. Mézailles, L. Ricard, P. Le Floch, P. Adkine, T.A. Berclaz and M. Geoffroy Inorganic Chemistry, 44 4 , 2005, p1147-1152

Transient Holographic Grating Techniques in Chemical Dynamics E. Vauthey in "Encyclopedia of modern optics" R. D. Guenther, D. G. Steel and L. Bayvel Eds; Oxford: Elsevier, 1 , 2005, p73-82

Theoretical Study of Neutral and Cationic Complexes Involving Phenol F. Tran and T.A. Wesolowski International Journal of Quantum Chemistry, 101 6 , 2005, p854-859

The basis set effect on the results of the minimization of the total energy bifunctional E[ρA,ρB] M. Dulak and T.A. Wesolowski International Journal of Quantum Chemistry, 101 5 , 2005, p543-549

Tetrathiafulvalene-phosphine-based iron and ruthenium carbonyl complexes: Electrochemical and EPR studies C. Gouverd, F.A.A. Biaso, L. Cataldo, T.A. Berclaz, M. Geoffroy, E. Levillain, N. Avarvari, M. Fourmigué, F.A.X. Sauvage and C. Wartelle Physical Chemistry Chemical Physics, 7 , 2005, p85-93

Inversion of enantioselectivity in the platinum-catalyzed hydrogenation of substituted acetophenones R. Hess, A. Vargas, T. Mallat, T. Bürgi and A. Baiker Journal of Catalysis, 222 1 , 2004, p117-128

The absolute configuration of heptahelicene: a VCD spectroscopy study T. Bürgi, A. Urakawa, B. Behzadi, K.-H. Ernst and A. Baiker New Journal of Chemistry, 28 3 , 2004, p332-334

Adsorption of activated ketones on platinum and their reactivity to hydrogenation: a DFT study A. Vargas, T. Bürgi and A. Baiker Journal of Catalysis, 222 2 , 2004, p439-449

Epoxidation of cyclic allylic alcohols on titania-silica aerogels studied by attenuated total reflection infrared and modulation spectroscopy A. Gisler, T. Bürgi and A. Baiker Journal of Catalysis, 222 2 , 2004, p461-469

Identification of catalyst surface species during asymmetric platinum-catalyzed hydrogenation in a "supercritical" solvent M.S. Schneider, A. Urakawa, J.-D. Grunwaldt, T. Bürgi and A. Baiker ChemComm, 6 , 2004, p744-745

Enantioselective reduction of isatin derivatives over cinchonidine modified Pt/alumina O.J. Sonderegger, T. Bürgi, L.K. Limbach and A. Baiker Journal of Molecular Catalysis A: Chemical, 217 1-2 , 2004, p93-101

The Fate of Ethyl Pyruvate during Adsorption on Platinum Chirally Modified by Cinchonidine Studied by ATR-IR Spectroscopy D. Ferri, T. Bürgi and A. Baiker Journal of Physical Chemistry B, 108 38 , 2004, p14384-14391

Adsorption of cinchonidine on platinum: a DFT insight in the mechanism of enantioselective hydrogenation of activated ketones A. Vargas, T. Bürgi and A. Baiker Journal of Catalysis, 226 1 , 2004, p69-82

Enantioselective hydrogenation of furancarboxylic acids: a spectroscopic and theoretical study M. Maris, T. Bürgi, T. Mallat and A. Baiker Journal of Catalysis, 226 2 , 2004, p393-400

Absolute Configuration Modulation Attenuated Total Reflection IR Spectroscopy: An in Situ Method for Probing Chiral Recognition in Liquid Chromatography R. Wirz, T. Bürgi, W. Lindner and A. Baiker Analytical Chemistry, 76 18 , 2004, p5319-5330

Time-Resolved in Situ ATR Spectroscopy of 2-Propanol Oxidation over Pd/Al2O3: Evidence for 2-Propoxide Intermediate. T. Bürgi and M. Bieri Journal of Physical Chemistry B, 108 35 , 2004, p13364-13369

Heterogeneous Enantioselective Hydrogenation over Cinchona Alkaloid Modified Platinum: Mechanistic Insights into a Complex Reaction T. Bürgi and A. Baiker Accounts of Chemical Research, 37 11 , 2004, p909-917

Theoretical Search for Very Short Metal-Actinide Bonds: NUIr and Isoelectronic Systems L. Gagliardi and P. Pyykkö Angewandte Chemie International Edition, 43 12 , 2004, p1573-1576

An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+ A.J. Bell, A. Citra, J.M. Dyke, F. Ferrante, L. Gagliardi and P. Watts Physical Chemistry Chemical Physics, 6 6 , 2004, p1213-1218

A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis-trans photoisomerization L. Gagliardi, G. Orlandi, F. Bernardi, A. Cembran and M. Garavelli Theoretical Chemistry Accounts, 111 2-6 , 2004, p363-372

On the Mechanism of the cis-trans Isomerization in the Lowest Electronic States of Azobenzene: S0, S1, and T1 A. Cembran, F. Bernardi, M. Garavelli, L. Gagliardi and G. Orlandi Journal of the American Chemical Society, 126 10 , 2004, p3234-3243

The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study J. Paulovic, L. Gagliardi, J.M. Dyke and K. Hirao Journal of Chemical Physics, 120 21 , 2004, p9998-10001

Study of the MAu6 (M=Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold L. Gagliardi and P. Pyykkö Physical Chemistry Chemical Physics, 6 11 , 2004, p2904-2906

Local properties of quantum chemical systems: The LoProp approach L. Gagliardi, R. Lindh and G. Karlström Journal of Chemical Physics, 121 10 , 2004, p4494-4500

How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12 Species L. Gagliardi and P. Pyykkö Journal of the American Chemical Society, 126 46 , 2004, p15014-15015

Contribution to the analysis of the predissociated rovibronic structure of the symmetric isotopomers 16O3 and 18O3 of ozone near 10,400 cm-1: 3A2(A20) <- X1A1(O00) and 3B2 <- X1A1 G. Wannous, A.J. Bouvier, Z. El Helou, X.F.D. Chillier, S. Churassy, R. Bacis, A. Campargue, G. Weirauch and R.H. Judge Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 60 4 , 2004, p889-898

Photophysical properties of three-dimensional transition metal tris-oxalate network structures A. Hauser, M.E. Von Arx, V.S. Langford, SA. Kairouani, U. Oetliker and A. Pillonnet in "Topics in Current Chemistry, Transition Metal and Rare Earth Compounds. Excited States, Transitions, and Interactions, Vol III" (ed. H. Yersin), Springer, Berlin, 241 , 2004

Crystalline, Mixed-Valence Manganese Analogue of Prussian Blue: Magnetic, Spectroscopic, X-ray and Neutron Diffraction Studies P. Franz, C. Ambrus, A. Hauser, D. Chernyshov, M. Hostettler, JA. Hauser, L. Keller, K. Krämer, H. Stoeckli-Evans, P. Pattison, H.-B. Bürgi and S. Decurtins Journal of the American Chemical Society, 126 50 , 2004, p16472-16477

Ultrafast spectroscopy on bimolecular photoinduced electron transfer reactions A. Morandeira, A. Fürstenberg, S.A. Pagès, B. Lang and E. Vauthey The Spectrum, 17 4 , 2004, p14-19

Thermodynamic and Kinetic Stability of Synthetic Multifunctional Rigid-Rod β- Barrel Pores: Evidence for Supramolecular Catalysis S. Litvinchuk, G. Bollot, J. Mareda, A. Som, D. Ronan, M.R. Shah, P. Perrottet, N. Sakai and S. Matile Journal of the American Chemical Society, 126 32 , 2004, p10067-10075

Mechanism of Exciplex Decay: The Quantum Yields and the Rate Constants of Radical Ion Formation from Exciplexes with Partial Charge Transfer D.N. Dogadkin, E.V. Dolotova, I.V. Soboleva, M.G. Kuzmin, V.F. Plyusnin, I.P. Pozdnyakov, V.P. Grivin, E. Vauthey, P. Brodard and O. Nicolet High Energy Chemistry, 38 6 , 2004, p392-400

Combination of gas chromatography-mass spectrometry and mass spectral deconvolution for structural elucidation of an unusual C29-steroid detected in a complex sedimentary matrix Y. Finck, N. Aydin, C. Pellaton, G. Gorin and F.O. Gülaçar Journal of Chromatography A, 1049 1-2 , 2004, p227-231

Capillary electrokinetic separation of polycyclic aromatic hydrocarbons using cetylpyridinium bromide G. Kavran Belin, F.B. Erim and F.O. Gülaçar Polycyclic Aromatic Compounds, 24 4-5 , 2004, p343-352

Calculated volume and energy profiles for water exchange on t2g6 rhodium(III) and iridium(III) hexaaquaions : conclusive evidence for an Ia mechanism D. De Vito, J. Weber and A.E. Merbach Inorganic Chemistry, 43 3 , 2004, p858-864

Tuning facial-meridional isomerisation in monometallic nine-coordinate lanthanide complexes with unsymmetrical tridentate ligands T. Le Borgne, P. Altmann, N. André, J.-C.G. Bünzli, G. Bernardinelli, , J. Weber and C. Piguet Dalton Transactions, 5 , 2004, p723-733

Unusual regio-and enantioselective [1,2]-Stevens rearrangement of a spirobi[dibenzazepinium] cation L. Vial, M.-H. Gonçalves, , J. Weber, G. Bernardinelli and J. Lacour Synlett, 9 , 2004, p1565-1568

Fluorescence Quenching in Electron-Donating Solvents. 2. Solvent Dependence and Product Dynamics A. Morandeira, A. Fürstenberg and E. Vauthey Journal of Physical Chemistry A, 108 40 , 2004, p8190-8200

Effect of Conformational Changes on a One-Electron Reduction Process: Evidence of a One-Electron PP Bond Formation in a Bis(phosphinine) S. Choua, C. Dutan, L. Cataldo, T.A. Berclaz, M. Geoffroy, N. Mézailles, A. Moores, L. Ricard and P. Le Floch Chemistry - A European Journal, 10 16 , 2004, p4080-4090

π-Stacking Behavior of Selected Nitrogen-Containing PAHs F. Tran, B. Alameddine, T.A. Jenny and T.A. Wesolowski Journal of Physical Chemistry A, 108 42 , 2004, p9155-9160

Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations inchloroelpasolite crystals M. Zbiri, M. Atanasov, C. Daul, J.M. Garcia-Lastra and T.A. Wesolowski Chemical Physics Letters, 397 4-6 , 2004, p441-446

Hydrogen-Bonding-Induced Shifts of the Excitation Energies in Nucleic Acid Bases: An Interplay between Electrostatic and Electron Density Overlap Effects. T.A. Wesolowski Journal of the American Chemical Society, 126 37 , 2004, p11444-11445

Nonequilibrium charge recombination from the excited adiabatic state of donor-acceptor complexes V.A. Mikhailova, A.I. Ivanov and E. Vauthey Journal of Chemical Physics, 121 13 , 2004, p6463-6469

Ligand-field theoretical considerations A. Hauser in "Topics in Current Chemistry, Spincrossover in Transition Metal Compounds, Vol I" (eds P. Gütlich, H. A. Goodwin), Springer, Berlin, 233 , 2004, p49-58

Light-induced spin-crossover and the high-spin -> low-spin relaxation A. Hauser in "Topics in Current Chemistry, Spincrossover in Transition Metal Compounds, Vol II" (eds P. Gütlich, H. A. Goodwin), Springer, Berlin, 234 , 2004, p155-198

Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+ A. Fouqueau, SA. Mer, M.E. Casida, L.M. Lawson Daku, A. Hauser, T. Mineva and F. Neese Journal of Chemical Physics, 120 20 , 2004, p9473-9486

Cobalt(II)-tris-2,2'-bipyridine as a Spin-Crossover Complex: Evidence for Cooperative Effects in Three-Dimensional Oxalate Networks M. Zerara and A. Hauser ChemPhysChem, 5 3 , 2004, p395-399

Ruthenium(II) as a Novel "Labile" Partner in Thermodynamic Self-Assembly of Heterobimetallic d-f Triple-Stranded Helicates S.A. Torelli, S. Delahaye, A. Hauser, GA. Bernardinelli and C. Piguet Chemistry - A European Journal, 10 14 , 2004, p3503-3516

Effect of the excitation pulse carrier frequency on the ultrafast charge recombination dynamics of donor-acceptor complexes: Stochastic simulations and experiments R.G. Fedunov, S.V. Feskov, A.I. Ivanov, O. Nicolet, S.A. Pagès and E. Vauthey Journal of Chemical Physics, 121 8 , 2004, p3643-3656

Kinetics and Yields of Electron Transfer in the Inverted Region V. Gladkikh, A.I. Burshtein, G. Angulo, S.A. Pagès, B. Lang and E. Vauthey Journal of Physical Chemistry A, 108 32 , 2004, p6667-6678

Ultrafast Excited State Dynamics of Tri- and Hexaporphyrin Arrays A. Morandeira, E. Vauthey, A. Schuwey and A. Gossauer Journal of Physical Chemistry A, 108 27 , 2004, p5741-5751

Synthesis and Structure of the new Fluoride Bromide Ba6.668(2)Ca0.332(2)F12Br2 and Solid Solutions with Composition Ba7-xCaxF12(ClyBr1-y)2 with x=~0.5, 0<1 B. Frühmann, F. Kubel, H. Hagemann and H. Bill Zeitschrift für anorganische und allgemeine Chemie, 630 9 , 2004, p1484-1488

Comparative Infra-Red, Raman, and Natural Bond Orbital Analyses of King's Sultam H. Hagemann, M. Dulak, C. Chapuis, T.A. Wesolowski and J. Jurczak Helvetica Chimica Acta, 87 7 , 2004, p1748-1766

Structural and spectroscopic studies on the alkali borohydrides MBH4 (M=Na,K,Rb,Cs) G. Renaudin, S. Gomes, H. Hagemann, L. Keller and K. Yvon Journal of Alloys and Compounds, 375 1-2 , 2004, p98-106

Quantum Chemistry "Without Orbitals" - An Old Idea and Recent Developments T.A. Wesolowski Chimia, 58 5 , 2004, p311-315

Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes M. Brynda, T.A. Wesolowski and K. Wojciechowski Journal of Physical Chemistry A, 108 23 , 2004, p5091-5099

5D0 → 7F0 transitions of Sm2+in SrMgF4:Sm2+ H. Hagemann, F. Kubel, H. Bill and F. Gingl Journal of Alloys and Compounds, 374 1-2 , 2004, p194-196

Femtosecond times-resolved studies on bimolecular electron transfer processes S. Pagès, B. Lang and E. Vauthey in "Femtochemistry and Femtobiology" M. Martin and J. T. Hynes Eds., Elsevier, 2004, p319

Influence of solute-solvent interactions on the quenching dynamics of perylene derivatives in an electron donating solvent A. Morandeira, A. Fürstenberg and E. Vauthey in "Femtochemistry and Femtobiology" M. Martin and J. T. Hynes Eds., Elsevier, 2004, p327

Effect of excitation wavelength on the charge recombination dynamics of excited donor acceptor complexes O. Nicolet, A.I. Ivanov and E. Vauthey in "Femtochemistry and Femtobiology" M. Martin and J. T. Hynes Eds., Elsevier, 2004, p331

[CpRu((R)-Binop-F)(H2O)][SbF6], a New Fluxional Chiral Lewis Acid Catalyst: Synthesis, Dynamic NMR, Asymmetric Catalysis, and Theoretical Studies V. Alezra, G. Bernardinelli, C. Corminboeuf, U. Frey, E.P. Kündig, A.E. Merbach, C.M. Saudan, F. Viton and J Weber Journal of the American Chemical Society, 126 15 , 2004, p4843-4853

Ultrafast Spectroscopic Investigation of the Charge Recombination Dynamics of Ion Pairs Formed upon Highly Exergonic Bimolecular Electron-Transfer Quenching: Looking for the Normal Region S.A. Pagès, B. Lang and E. Vauthey Journal of Physical Chemistry A, 108 4 , 2004, p549-555

Induced magnetic fields in aromatic [n]-annulenes-interpretation of NICS tensor components C. Corminboeuf, T. Heine, G. Seifert, P.R. Schleyer and J. Weber Physical Chemistry Chemical Physics, 6 2 , 2004, p273-276

Antiaromaticity in Bare Deltahedral Silicon Clusters Satsifying Wade's and Hirsch's Rules: An Apparent Correlation of Antiaromaticity with High Symmetry R.B. King, C. Corminboeuf, T. Heine and P.R. Schleyer Journal of the American Chemical Society, 126 2 , 2004, p430-431

Synthesis and crystal structures of Ba6Mg11F34 and the solid solutions Ba6Mg11-xM(II)xF34 (M(II)=Mn,Fe)and luminescence of Ba6Mg11F34:Eu2+ W. Kerbe, M. Weil, F. Kubel and H. Hagemann Materials Research Bulletin, 39 3 , 2004, p343-355

EPR of Sm3+ in BaFCl single crystals M.L. Falin, H. Bill and D. Lovy Journal of Physics: Condensed Matter, 16 8 , 2004, p1293-1298

Generalization of the Kohn-Sham Equations with Constrained Electron Density (KSCED) Formalism and its Time-Dependent Response Theory Formulation. M.E. Casida and T.A. Wesolowski International Journal of Quantum Chemistry, 96 6 , 2004, p577-588

Raman studies of reorientation motions of [BH4]- anions in alkali borohydrides H. Hagemann, S. Gomes, G. Renaudin and K. Yvon Journal of Alloys and Compounds, 363 1-2 , 2004, p129-132

Book Review: In Situ Spectroscopy in Heterogeneous Catalysis. Edited by James F. Haw T. Bürgi ChemPhysChem, 4 4 , 2003, p402-403

Asymmetric hydrogenation of cyclohexane-1,2-dione over cinchonidine modified platinum O.J. Sonderegger, T. Bürgi and A. Baiker Journal of Catalysis, 215 1 , 2003, p116-121

Probing enantiospecific interactions at chiral solid-liquid interfaces by absolute configuration modulation infrared spectroscopy R. Wirz, T. Bürgi and A. Baiker Langmuir, 19 3 , 2003, p785-792

Epoxidation on titania-silica aerogel catalysts studied by attenuated total reflection Fourier transform infrared and modulation spectroscopy A. Gisler, T. Bürgi and A. Baiker Physical Chemistry Chemical Physics, 5 , 2003, p3539

Asymmetric hydrogenation on platinum: nonlinear effect of coadsorbed cinchona alkaloids on enantiodifferentiation W.-R. Huck, T. Bürgi, T. Mallat and A. Baiker Journal of Catalysis, 216 1-2 , 2003, p276-287

Palladium-catalyzed enantioselective hydrogenation of 2-pyrones: evidence for competing reaction mechanisms W.-R. Huck, T. Bürgi, T. Mallat and A. Baiker Journal of Catalysis, 219 1 , 2003, p41-51

In Situ Attenuated Total Reflection Infrared Spectroscopy: A Sensitive Tool for the Investigation of Reduction-Oxidation Processes on Heterogeneous Pd Metal Catalysts T. Bürgi, R. Wirz and A. Baiker Journal of Physical Chemistry B, 107 28 , 2003, p6774-6781

High pressure view-cell for simultaneous in situ infrared spectroscopy and phase behavior monitoring of multiphase chemical reactions M.S. Schneider, J.-D. Grunwaldt, T. Bürgi and A. Baiker Review of Scientific Instruments, 74 9 , 2003, p4121-4128

Interactions of a vinyl ether with acid-modified silica-based catalyst studied by ATR-IR spectroscopy D. Ferri, S. Frauchiger, T. Bürgi and A. Baiker Journal of Catalysis, 219 2 , 2003, p425-433

Interaction between Ketopantolactone and Chirally Modified Pt Investigated by Attenuated Total Reflection IR Concentration Modulation Spectroscopy N. Bonalumi, T. Bürgi and A. Baiker Journal of the American Chemical Society, 125 44 , 2003, p13342-13343

ATR-IR Flow-Through Cell for Concentration Modulation Excitation Spectroscopy: Diffusion Experiments and Simulations A. Urakawa, R. Wirz, T. Bürgi and A. Baiker Journal of Physical Chemistry B, 107 47 , 2003, p13061-13068

In situ spectroscopy of catalytic solid-liquid interfaces and chiral surfaces T. Bürgi Chimia, 57 10 , 2003, p623-627

Heavy element quantum chemistry - the multiconfigurational approach B.O. Roos, P.-A. Malmqvist and L. Gagliardi in "Fundamental World of Quantum Chemistry" E. J. Brandas and E. S. Kryachko, Eds.Kluwer, Dordrecht, 2 Ch. 16 , 2003

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt L. Gagliardi, G. La Manna and B.A.O. Roos Faraday Discussions, 124 , 2003, p63-68

The ground state and electronic spectrum of CUO: a mystery B.A.O. Roos, P.-O. Widmark and L. Gagliardi Faraday Discussions, 124 , 2003, p57-62

The Electronic Spectrum of Re2Cl82-: A Theoretical Study L. Gagliardi and B.A.O. Roos Inorganic Chemistry, 42 5 , 2003, p1599-1603

Predicted Group 4 Tetra-azides M(N3)4 (M = Ti-Hf, Th): The First Examples of Linear M-NNN Coordination L. Gagliardi and P. Pyykkö Inorganic Chemistry, 42 9 , 2003, p3074-3078

When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other MAu4 Tetrahedral Species, (M = Ti, Zr, Hf, Th) L. Gagliardi Journal of the American Chemical Society, 125 25 , 2003, p7504-7505

Cesium and barium as honorary d elements: CsN7Ba as an example L. Gagliardi and P. Pyykkö Theoretical Chemistry Accounts, 110 3 , 2003, p205-210

Non-equilibrium charge recombination dynamics of excited donor-acceptor complexes O. Nicolet and E. Vauthey in "Ultrafast Phenomena XIII" Springer Series in Chemical Physics, 2003, p432-434

Luminescence from Vacuum-Ultraviolet irradiated Cosmic Ice Analogs and Residues M.S. Gudipati, J.P. Dworkin, X.F.D. Chillier and L.J. Allamandola Astrophysical Journal, 583 1 , 2003, p514-523

Investigation of the Reduced High-Potential Iron-Sulfur Protein from Chromatium vinosum and Relevant Model Compounds: A Unified Picture of the Electronic Structure of [Fe4S4]2+ Systems through Magnetic and Optical Studies L.A.M. Lawson Daku, J. Pécaut, A. Lenormand-Foucaut, BA. Vieux-Melchior, P. Iveson and J. Jordanov Inorganic Chemistry, 42 21 , 2003, p6824-6850

Synthetic multifunctional pores: deletion and inversion of anion/cation selectivity using pM and pH N. Sakai, N. Sorde, G. Das, P. Perrottet, D. Gerard and S. Matile Organic and Biomolecular Chemistry, 1 7 , 2003, p1226-1231

In Vitro Monitoring of Poly(ortho ester) Degradation by Electron Paramagnetic Resonance Imaging S. Capancioni, K. Schwach-Abdellaoui, W. Kloeti, W. Herrmann, H. Brosig, H.-H. Borchert, J. Heller and R. Gurny Macromolecules, 36 16 , 2003, p6135-6141

Lifetimes of partial charge transfer exciplexes of 9-cyanophenanthrene and 9-cyanoanthracene E. Dolotova, D. Dogadkin, I. Soboleva, M. Kuzmin, O. Nicolet and E. Vauthey Chemical Physics Letters, 380 5-6 , 2003, p729-735

Tuning the ion formation processes from triplet-triplet annihilation to triplet-mediated photoionization P. Jacques, X. Allonas, A. Sarbach, E. Haselbach and E. Vauthey Chemical Physics Letters, 378 1-2 , 2003, p185-191

Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies C. Corminboeuf, F. Carnal, J. Weber, J.-M. Chovelon and H. Chermette Journal of Physical Chemistry A, 107 47 , 2003, p10032-10038

Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts T. Heine, P.R. Schleyer, C. Corminboeuf, G. Seifert, R. Reviakine and J. Weber Journal of Physical Chemistry A, 107 33 , 2003, p6470-6475

Do All-Metal Antiaromatic Clusters Exist? Z. Chen, C. Corminboeuf, T. Heine, J. Bohmann and P.R. Schleyer Journal of the American Chemical Society, 125 46 , 2003, p13930-13931

Light-induced valence-state switching in BaFCl:La and SrFCl:La M. Matsarski, D. Lovy, H. Bill and K.M. Mohnhaupt Physical Review B, 68 20 , 2003, p205113

Fine tuning the electronic properties of [M(bpy)3]2+ complexes by chemical pressure (M = Fe2+, Ru2+, Co2+, bpy = 2,2'-bipyridine) A. Hauser, N. Amstutz, S. Delahaye, S. Schenker, A. Sadki, R. Sieber and M. Zerara in "Structure and Bonding" (ed. Th. Schönherr), Springer, Berlin, 106 , 2003, p81

Excited Spin State Trapping (LIESST, NIESST) A. Hauser and P. Gütlich in "Comprehensive Coordination Chemistry II" (eds. T. J. Meyer, A. B. P. Lever), Elsevier, Amsterdam, 2 , 2003, p427

Bond-Stretch Isomerism: Trapped Isomeric Structures of Hexacoordinate Copper(II) Bispidine Chromophores along a Jahn-Teller Active Vibrational Coordinate P. Comba, A. Hauser, M. Kerscher and H. Pritzkow Angewandte Chemie International Edition, 42 37 , 2003, p4536-4540

On the sedimentary occurrence of chlorophyllone a N. Aydin, S. Daher and F.O. Gülaçar Chemosphere, 52 5 , 2003, p937-942

The quantum efficiency of the photo-excitation in a Fe(II) spin-crossover compound C. Enachescu, U. Oetliker and A. Hauser Journal of Optoelectronics and Advanced Materials, 5 1 , 2003, p267-272

External pressure and light influence on internal pressure in a spin-crossover solid [Zn : Fe(ptz)6](BF4)2 J. Jeftic, C. Ecolivet and A. Hauser High Pressure Research, 23 3 , 2003, p359-363

Rates of Electronic Energy Transfer in Conformationally Flexible Bichromophoric Macrocyclic Complexes: A Combined Experimental and Molecular Modeling Study E.G. Moore, P.V. Bernhardt, A. Pigliucci, M.J. Riley and E. Vauthey Journal of Physical Chemistry A, 107 41 , 2003, p8396-8403

Kinetic Stabilization of Primary Hydrides of Main Group Elements. The Synthesis of an Air-Stable, Crystalline Arsine and Silane M. Brynda, G. Bernardinelli, C. Dutan and M. Geoffroy Inorganic Chemistry, 42 21 , 2003, p6586-6588

Sterically Encumbered Diphosphaalkenes and a Bis(diphosphene) as Potential Multiredox-Active Molecular Switches: EPR and DFT Investigations C. Dutan, S. Shah, R.C. Smith, S. Choua, T.A. Berclaz, M. Geoffroy and J.D. Protasiewicz Inorganic Chemistry, 42 20 , 2003, p6241-6251

Exact inequality involving the kinetic energy functional Ts[rho] and pairs of electron densities T.A. Wesolowski Journal of Physics A: Mathematical and General, 36 42 , 2003, p10607-10613

Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4 S. Renold, T. Heine, J. Weber and P.F. Meier Physical Review B, 67 2 , 2003, p24501

The solution structure of homotrimetallic lanthanide helicates investigated with novel model-free multi-centre paramagnetic NMR methods N. Ouali, J.-P. Rivera, , J. Weber and C. Piguet Dalton Transactions, 7 , 2003, p1251-1263

Clusters of alkali and alkaline earth metals : a new synthetic approach, single crystal structures, theoretical calculations and potential applications K.M. Fromm, E.D. Gueneau, G. Bernardinelli, H. Goesmann, J. Weber, M.J. Mayor-Lopez, P. Boulet and H. Chermette Journal of the American Chemical Society, 125 12 , 2003, p3593-3604

Density functional theory study of homologous organometallic molecules of the [RhXL2]2 (X=Cl, Br, or I); L=CO, PH3, or PF3) type. P. Seuret, J. Weber and T.A. Wesolowski Molecular Physics, 101 16 , 2003, p2537-2543

Connecting Terminal Carboxylate Groups in Nine-Coordinate Lanthanide Podates: Consequences on the Thermodynamic, Structural, Electronic, and Photophysical Properties J.-M. Senegas, GA. Bernardinelli, D. Imbert, J.-C.G. Bünzli, , J. Weber and C. Piguet Inorganic Chemistry, 42 15 , 2003, p4680-4695

Heavy Atom Effect on the Charge Recombination Dynamics of Photogenerated Geminate Ion Pairs O. Nicolet and E. Vauthey Journal of Physical Chemistry A, 107 31 , 2003, p5894-5902

A Highly Configurationally Stable [4]Heterohelicenium Cation C. Herse, D. Bas, F.C. Krebs, T. Bürgi, J. Weber, T. Wesolowski, B.W. Laursen and JA.A. Lacour Angewandte Chemie International Edition, 42 27 , 2003, p3162-3166

Fluorescence Quenching in Electron-Donating Solvents. 1. Influence of the Solute-Solvent Interactions on the Dynamics A. Morandeira, A. Fürstenberg, J.-C. Gumy and E. Vauthey Journal of Physical Chemistry A, 107 28 , 2003, p5375-5383

Phosphaalkenes with Inverse Electron Density: Electrochemistry, Electron Paramagnetic Resonance Spectra, and Density Functional Theory Calculations of Aminophosphaalkene Derivatives P. Rosa, C. Gouverd, GA. Bernardinelli, T.A. Berclaz and M. Geoffroy Journal of Physical Chemistry A, 107 24 , 2003, p4883-4892

Density Functional Study of a Helical Organic Cation D. Bas, , J. Weber and T.A. Wesolowski Chimia, 57 4 , 2003, p173-174

Vibrational Relaxation Dynamics of Polyatomic Molecules in Solution A. Pigliucci and E. Vauthey Chimia, 57 4 , 2003, p200-203

The effect of excitation pulse carrier frequency on ultrafast charge recombination dynamics of excited donor-acceptor complexes A.I. Ivanov, F.N. Belikeev, R.G. Fedunov and E. Vauthey Chemical Physics Letters, 372 1-2 , 2003, p73-81

Electron transfer between two sylil-substituted phenylene rings: EPR/ENDOR spectra, DFT calculations, and crystal structure of the one-electron reduction compound of a di(m-silylphenylenedisiloxane) C. Dutan, S. Choua, T. Berclaz, M. Geoffroy, N. Mézailles, A. Moores, L. Ricard and P. Le Floch Journal of the American Chemical Society, 125 15 , 2003, p4487-4494

Intramolecular motion in the triptycenegermanyl radical: single crystal EPR study at variable temperature and DFT calculations M. Brynda, C. Dutan, T. Berclaz, M. Geoffroy and G. Bernardinelli Journal of Physics and Chemistry of Solids, 64 6 , 2003, p939-946

The Change of Aromaticity along a Diels-Alder Reaction Path C.A. Corminboeuf, T. Heine and J. Weber Organic Letters, 5 7 , 2003, p1127-1130

Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals C.A. Corminboeuf, T. Heine and J. Weber Physical Chemistry Chemical Physics, 5 2 , 2003, p246-251

Approximation to the classical Coulomb energy for atoms F. Tran Physics Letters A, 310 2-3 , 2003, p177-181

Exploring liquid-liquid interfaces with transient evanescent grating techniques P. Brodard and E. Vauthey Review of Scientific Instruments, 74 1 , 2003, p725-728

EPR and optical spectroscopy of Yb3+ ions in CaF2 and SrF2 M.L. Falin, K.I. Gerasimov, V.A. Latypov, A.M. Leushin, H. Bill and D. Lovy Journal of Luminescence, 102-103 , 2003, p239-242

An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation. P. Seuret, F. Cicoira, T. Ohta, P. Doppelt, P. Hoffmann, J. Weber and T.A. Wesolowski Physical Chemistry Chemical Physics, 5 2 , 2003, p268-274

Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities T.A. Wesolowski and F. Tran Journal of Chemical Physics, 118 5 , 2003, p2072-2080

Enantioselective hydrogenation on cinchona-modified metal catalysts: Mechanistic implication of acid additive W.-R. Huck, T. Bürgi, T. Mallat and A. Baiker Journal of Catalysis, 205 1 , 2002, p213-216

FTIR study of chiral modifier-reactant interactions. The cinchonidine alkenoic acid system D. Ferri, T. Bürgi and A. Baiker Journal of the Chemical Society. Perkin transactions 2, 2 , 2002, p437-441

Environmental catalysis on iron oxide-silica aerogels: Selective oxidation of NH3 and reduction of NO by NH3 P. Fabrizioli, T. Bürgi and A. Baiker Journal of Catalysis, 206 1 , 2002, p143-154

Reactions of gas phase H atoms with ethylene, acetylene and ethane adsorbed on Ni(111) T. Bürgi, T.R. Trautman, M. Gostein, D.L. Lahr, K.L. Haug and S.T. Ceyer Surface Science, 501 1-2 , 2002, p49-73

Synthesis, structural and chemical properties of iron oxide-silica aerogels P. Fabrizioli, T. Bürgi, M. Burgener, S. Van Doorslaer and A. Baiker Journal of Materials Chemistry, 12 , 2002, p619-630

Enantioselective hydrogenation over cinchona-modified Pt: The special role of carboxylic acids M. Von Arx, T. Bürgi, T. Mallat and A. Baiker Chemistry - A European Journal, 8 6 , 2002, p1430-1437

Manganese oxide-silica aerogels: Synthesis and structural and catalytic properties in the selective oxidation of NH3 P. Fabrizioli, T. Bürgi and A. Baiker Journal of Catalysis, 207 1 , 2002, p88-100

Probing boundary sites on a Pt/Al2O3 model catalyst by CO2 hydrogenation and in situ ATR-IR spectroscopy of catalytic solid-liquid interfaces D. Ferri, T. Bürgi and A. Baiker Physical Chemistry Chemical Physics, 4 , 2002, p2667-2672

Origin of rate acceleration in enantioselective hydrogenation of a-functionalised ketones over cinchona alkaloid modified platinum A. Vargas, T. Bürgi and A. Baiker New Journal of Chemistry, 26 , 2002, p807-810

Relation between electronic structure of a-substituted ketones and their reactivity in racemic and enantioselective platinum-catalyzed hydrogenation A. Vargas, T. Bürgi, M. Von Arx, R. Hess and A. Baiker Journal of Catalysis, 209 2 , 2002, p489-500

VCD spectroscopy of chiral cinchona modifiers used in the heterogeneous enantioselective hydrogenation: Conformation and binding of non-chiral acids T. Bürgi, A. Vargas and A. Baiker Journal of the Chemical Society. Perkin transactions 2, 9 , 2002, p1596-1601

In situ ATR-IR study of the adsorption of cinchonidine on Pd/Al2O3. Differences and similarities with adsorption on Pt/Al2O3 D. Ferri, T. Bürgi and A. Baiker Journal of Catalysis, 210 1 , 2002, p160-170

On the role of oxygen in the liquid phase aerobic oxidation of alcohols on palladium C. Keresszegi, T. Bürgi, T. Mallat and A. Baiker Journal of Catalysis, 211 , 2002, p244

In situ infrared spectroscopy of catalytic solid-liquid interfaces using phase-sensitive detection: Enantioselective hydrogenation of a pyrone over Pd/TiO2 T. Bürgi and A. Baiker Journal of Physical Chemistry B, 106 41 , 2002, p10649-10658

Probing catalytic solid-liquid interfaces by attenuated total reflection infrared spectroscopy: Adsorption of carboxylic acids on alumina and titania D. Ferri, T. Bürgi and A. Baiker Helvetica Chimica Acta, 85 11 , 2002, p3639-3656

Coordination of the Neptunyl Ion with Carbonate Ions and Water: A Theoretical Study L. Gagliardi and B.A.O. Roos Inorganic Chemistry, 41 5 , 2002, p1315-1319

η5-N5- -Metal-η7-N73-: A New Class of Compounds L. Gagliardi and P. Pyykkö Journal of Physical Chemistry A, 106 18 , 2002, p4690-4694

A theoretical study of the 21Ag -> 11Ag two-photon transition and its vibronic band in trans-stilbene J. StÃ¥lring, L. Gagliardi, P.-A. Malmqvist and R. Lindh Molecular Physics, 100 11 , 2002, p1791-1796

Torsional potential energy surfaces and vibrational levels in trans Stilben G. Orlandi, L. Gagliardi, S. Melandri and W. Caminati Journal of Molecular Structure, 612 2-3 , 2002, p383-391

New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in the CsNBa Molecule L. Gagliardi Journal of the American Chemical Society, 124 29 , 2002, p8757-8761

Theoretical Study of the Lowest 1BU States of trans-Stilbene L. Gagliardi, G. Orlandi, V. Molina, P.-A. Malmqvist and B.A. Roos Journal of Physical Chemistry A, 106 32 , 2002, p7355-7361

Ruthenium(II) complex of bis(2,2'-bipyridine)(6,7-dicyano-dipyrido[3,2-a:2',3'-c]phenazine): synthesis, structure, electrochemical and luminescence studies J. Rusanova, S. Decurtins, E. Rusanov, H. Stoeckli-Evans, S. Delahaye and A. Hauser Dalton Transactions, 23 , 2002, p4318-4320

Dynamics of carbon clusters: chemical equilibration of rings and bi-cyclic rings T. Heine and F. Zerbetto Chemical Physics Letters, 358 5-6 , 2002, p359-367

First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays A. Trave, A. Selloni, A. Goursot, D. Tichit and J. Weber Journal of Physical Chemistry B, 106 47 , 2002, p12291-12296

Non-equilibrium charge recombination dynamics of excited donor-acceptor complexes O. Nicolet and E. Vauthey Trends in Optics and Photonics, 72 , 2002, p78-79

Photostimulated luminescence of Ba12F19Cl5 : Eu J.M. Rey and H Bill Journal of Luminescence, 97 3-4 , 2002, p224-228

Chemical pressure A. Hauser, N. Amstutz, S. Delahaye, A.A Sadki, S. Schenker, R. Sieber and M. Zerara Chimia, 56 12 , 2002, p685-689

Rational determination of transfer free energies of small drugs across the water-oil interface D. Bas, D. Dorizon-Duval, S.A. Moreau, P. Bruneau and C. Chipot Journal of Medicinal Chemistry, 45 1 , 2002, p151-159

Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study P. Boulet, A. Baiker, H. Chermette, F. Gilardoni, J.-C. Volta and J. Weber Journal of Physical Chemistry B, 106 37 , 2002, p9659-9667

Resonant and Phonon-Assisted Excitation Energy Transfer within the R1 Lines of [Cr(Ox)3]3- in a System with Two Crystallographically Non-equivalent Lattice Sites M.E. Von Arx and A. Hauser Journal of Physical Chemistry A, 106 31 , 2002, p7106-7112

Resonant Energy Transfer in the Mixed Crystal Series [Rh(bpy)3][NaAlxCr1-x(ox)3]ClO4 (bpy = 2,2'-bipyridine, ox = Oxalate, x = 0.05-1) M.E. Von Arx, V.S. Langford, U. Oetliker and A. Hauser Journal of Physical Chemistry A, 106 31 , 2002, p7099-7105

Photoexcitation in the Spin-Crossover Compound [Fe(pic)3]Cl2·EtOH (pic = 2-Picolylamine) C. Enachescu, U. Oetliker and A Hauser Journal of Physical Chemistry B, 106 37 , 2002, p9540-9545

Analysis of paramagnetic NMR spectra of triple-helical lanthanide complexes with 2,6-dipicolinic acid revisited : a new assignment of structural changes and crystal-field effects 25 years later N. Ouali, B. Bocquet, S.A. Rigault, , J. Weber and C. Piguet Inorganic Chemistry, 41 6 , 2002, p1436-1445

29Si NMR chemical shifts of silane derivatives C.A. Corminboeuf, T. Heine and J. Weber Chemical Physics Letters, 357 1 , 2002, p1-7

13C NMR patterns of C36H2x fullerene hydrides C.A. Corminboeuf, P.W. Fowler and T. Heine Chemical Physics Letters, 361 5 , 2002, p405-410

Ultrafast Photochemistry A. Morandeira, A. Fürstenberg, O. Nicolet, S. Pagès, B. Lang and E. Vauthey Chimia, 56 12 , 2002, p690-694

Development of Novel Computational Strategies to Match the Challenges of Supramolecular Chemistry, Biochemistry, and Materials Science T.A. Wesolowski Chimia, 56 12 , 2002, p707-711

Formation and structure of Rh(0) complexes of phosphinine-containing macrocycles: EPR and DFT investigations L. Cataldo, S. Choua, T.A. Berclaz, M. Geoffroy, N. Mézailles, N. Avarvari, F.A. Mathey and P. Le Floch Journal of Physical Chemistry A, 106 12 , 2002, p3017-3022

Electron Paramagnetic Resonance, Optimization and Automatic Differentiation E.J. Soulié, C.A. Faure, T.A. Berclaz and M. Geoffroy in "Automatic Differentiation of Algorithms" Springer, New-York, 2002, p99-106

Aromatic bent-core liquid crystals : an opportunity for introducing terdentate binding units into mesophases H. Nozary, J.-P. Rivera, P. Tissot, C. Piguet, , J. Weber, G. Bernardinelli, J.-C.G. Bünzli, R. Deschenaux, B. Donnio and D. Guillon Chemistry of Materials, 14 3 , 2002, p1075-1090

Ultrafast Charge Recombination of Photogenerated Ion Pairs to an Electronic Excited State A. Morandeira, L. Engeli and E. Vauthey Journal of Physical Chemistry A, 106 19 , 2002, p4833-4837

Ultrafast Nonequilibrium Charge Recombination Dynamics of Excited Donor-Acceptor Complexes O. Nicolet and E. Vauthey Journal of Physical Chemistry A, 106 23 , 2002, p5553-5562

Dynamics of S2 Fluorescence Quenching and of Charge Recombination in the Resulting Ion Pair L. Engeli, A. Morandeira, P.-A. Muller and E. Vauthey in "Femtochemistry and Femtobiology" A. Douhal and J. Santamaria Eds., World Scientific Publishing: Singapore, 2002, p314

Ultrafast Excited State Dynamics in Multiporphyrin Arrays A. Morandeira, E. Vauthey, A. Mongin and A. Gossauer in "Femtochemistry and Femtobiology" A. Douhal and J. Santamaria Eds., World Scientific Publishing: Singapore, 2002, p789

Lithium boro-hydride LiBH4 II. Raman spectroscopy S. Gomes, H. Hagemann and K. Yvon Journal of Alloys and Compounds, 346 , 2002, p206-210

Characterization of transient radicals in the reduction product of the -P=C=C=P- system: EPR and theoretical studies H. Sidorenkova, M. Chentit, S. Choua, M. Geoffroy and Y. Ellinger Physical Chemistry Chemical Physics, 4 20 , 2002, p4931-4936

Dynamic phenomena in barrelenephosphinyl radicals: a complementary approach by density matrix analysis of EPR spectra and DFT calculations M. Brynda, C. Dutan, T. Berclaz and M. Geoffroy Current Topics in Biophysics, 26 1 , 2002, p35-42

Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical Study F. Tran, J. Weber, T.A. Wesolowski, F. Cheikh, Y. Ellinger and F. Pauzat Journal of Physical Chemistry B, 106 34 , 2002, p8689-8696

Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient Approximation F. Tran and T.A. Wesolowski International Journal of Quantum Chemistry, 89 5 , 2002, p441-446

Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystems. T.A. Wesolowski and J. Weber in "Recent Advances in Density Functional Methods, Vol. III, Proceedings of the DFT99 Conference, Rome, Italy, September 6-10th, 1999" V. Barone, A. Bencini, and P.Fantucci, Eds., World Scientific, III , 2002, p371-386

Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic-energy functional F. Tran and T.A. Wesolowski Chemical Physics Letters, 360 3-4 , 2002, p209-216

Comment on: "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles" Phys. Rev. Lett., vol. 86 (2001) p.5954 by Kluener et al. T.A. Wesolowski Physical Review Letters, 88 20 , 2002, p209701

Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexes. T.A. Wesolowski, and J. Weber Journal of Chemical Physics, 116 15 , 2002, p6411-6421

Raman spectroscopy studies on M2RuH6 where M=Ca, Sr and Eu H. Hagemann and R.O. Moyer Journal of Alloys and Compounds, 330-332 , 2002, p296-300

ATR spectroscopy of thin films U.P. Fringeli, D. Baurecht, M. Siam, G. Reiter, M. Schwarzott, T. Bürgi and P. Brüesch in "Handbook of thin film materials, Volume 2: Characterization and spectroscopy of thin films" H. S. Nalwa, Academic Press, London, 2001

Model of reactant-modifier interaction in enantioselective hydrogenation of ethyl pyruvate on platinum-cinchona catalyst: Extension to synthetic chiral modifiers A. Vargas, T. Bürgi and A. Baiker Journal of Catalysis, 197 2 , 2001, p378-384

TPS, XPS and QEXAFS investigation of the sulfidation behavior of tungsten on fluorine-promoted alumina M. Sun, T. Bürgi, R. Cattaneo and R. Prins Journal of Catalysis, 197 1 , 2001, p172-181

Scanning tunneling microscopy image contrast of monolayer platinum on graphite F. Atamny, T. Bürgi, R. Schlögl and A. Baiker Surface Science, 475 1-3 , 2001, p140-148

Non-destructive sol-gel immobilization of metal(salen) catalysts in silica aerogels and xerogels E.F. Murphy, L. Schmid, T. Bürgi, M. Maciejewski, A. Baiker, D. Günther and M. Schneider Chemistry of Materials, 13 4 , 2001, p1296-1304

Asymmetric hydrogenation of 4-hydroxy-6-methyl-2-pyrone: Role of acid-base interactions in the mechanism of enantiodifferentiation W.-R. Huck, T. Bürgi, T. Mallat and A. Baiker Journal of Catalysis, 200 1 , 2001, p171-180

Pt and Pt/Al2O3 thin films for investigation of catalytic solid-liquid interfaces by ATR-IR spectroscopy: CO adsorption, H2-induced reconstruction and surface enhanced absorption D. Ferri, T. Bürgi and A. Baiker Journal of Physical Chemistry B, 105 16 , 2001, p3187-3195

TPS, XPS, QEXAFS, and XANES investigation of the sulfidation NiW/Al2O3-F catalysts M. Sun, T. Bürgi, R. Cattaneo, D. Van Langeveld and R. Prins Journal of Catalysis, 201 2 , 2001, p258-269

ATR-IR spectroscopy at the metal-liquid interface: Influence of film properties on anomalous band-shape T. Bürgi Phys. Chem. Chem. Phys., 3 , 2001, p2124-2130

Chiral modification of platinum catalysts by cinchonidine adsorption studied by in situ ATR-IR spectroscopy D. Ferri, T. Bürgi and A. Baiker ChemComm, 2001, p1172-1173

Reactive sites in isophorone isomers: H/D-exchange studies and quantum theoretical predictions E.F. Murphy, T. Bürgi and A. Baiker Helvetica Chimica Acta, 84 10 , 2001, p2884-2894

Catalytic hydrogenation of acetylene on Ni(111) by surface-bound H and bulk H K.L. Haug, T. Bürgi, M. Gostein, T.R. Trautman and S.T. Ceyer Journal of Physical Chemistry B, 105 46 , 2001, p11480-11492

An in situ attenuated total reflection infrared study of a chiral catalytic solid-liquid interface: Cinchonidine adsorption on Pt D. Ferri and T. Bürgi Journal of the American Chemical Society, 123 48 , 2001, p12074-12084

Nature of active sites in sol-gel TiO2-SiO2 epoxidation catalysts C. Beck, T. Mallat, T. Bürgi and A. Baiker Journal of Catalysis, 204 2 , 2001, p428-439

Magnetostructural correlations and spin model of (VO)2P2O7 L.A.M. Lawson Daku, S. Borshch, V. Robert and B. Bigot Physical Review B, 63 17 , 2001, p174439

Molecular integrals by numerical quadrature. I. Radial integration R. Lindh, P.-A. Malmqvist and L. Gagliardi Theoretical Chemistry Accounts, 106 3 , 2001, p178-187

A Theoretical Study of the Structure of Tricarbonatodioxouranate L. Gagliardi, I. Grenthe and B.A.O. Roos Inorganic Chemistry, 40 13 , 2001, p2976-2978

A theoretical study of the nitrogen clusters formed from the ions N3-, N5+, and N5- L. Gagliardi, G. Orlandi, S. Evangelisti and B.A.O. Roos Journal of Chemical Physics, 114 24 , 2001, p10733-10737

Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications L. Gagliardi, B. Schimmelpfennig, L. Maron, U. Wahlgren and A. Willetts Chemical Physics Letters, 344 1-2 , 2001, p207-212

Scandium Cycloheptanitride, ScN7: A Predicted High-Energy Molecule Containing an [η7-N7]3- Ligand L. Gagliardi and P. Pyykkö Journal of the American Chemical Society, 123 39 , 2001, p9700-9701

On the Electronic Structure of the UO2 Molecule L. Gagliardi, B.A.O. Roos, P.-A. Malmqvist and J.M. Dyke Journal of Physical Chemistry A, 105 46 , 2001, p10602-10606

Magnetic Susceptibility Tensor and Heme Contact Shifts Determinations in the Rhodobacter capsulatus Ferricytochrome c': NMR and Magnetic Susceptibility Studies P. Tsan, M. Caffrey, L.A.M. Lawson Daku, M. Cusanovich, D. Marion and P. Gans Journal of the American Chemical Society, 123 10 , 2001, p2243-2250

The temperature dependence of the Raman T2g lattice mode in K2S crystals B. Bertheville and H. Bill Solid State Ionics, 139 1-2 , 2001, p159-162

Isomers of C70 Dimer T. Heine, F. Zerbetto, G. Seifert and P.W. Fowler Journal of Physical Chemistry A, 105 7 , 2001, p1140-1143

Quasi-static nature of the light induced thermal hysteresis in [Fe(ptz)6](BF4)2 spin-transition solid J. Jeftic, M. Matsarski, A. Hauser, A. Goujon, E. Codjovi, J. Linares and F. Varret Polyhedron, 20 11-14 , 2001, p1599-1606

Diastereoselectivity of octahedral cobalt(II) pybox complexes C. Provent, GA. Bernardinelli, A.F. Williams and N. Vulliermet European Journal of Inorganic Chemistry, 2001 8 , 2001, p1963-1967

Phase Transitions in Mesostructured Silica/Surfactant Composites: Surfactant Packing and the Role of Charge Density Matching S.H. Tolbert, C.C. Landry, G.D. Stucky, B.F. Chmelka, P. Norby, J.C. Hanson and A. Monnier Chemistry of Materials, 13 7 , 2001, p2247-2256

Phase Transformations in Mesostructured Silica/Surfactant Composites. Mechanisms for Change and Applications to Materials Synthesis C.C. Landry, S.H. Tolbert, K.W. Gallis, A. Monnier, G.D. Stucky, P. Norby and J.C Hanson Chemistry of Materials, 13 5 , 2001, p1600-1608

EPR and optical spectroscopy of SrF2 doped with Yb3+ M.L. Falin, K.I. Gerasimov, A.M. Leushin, H. Bill, D. Lovy and T. Sanadze Journal of Alloys and Compounds, 323-324 , 2001, p692-695

Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene. An experimental and theoretical study for astrochemical applications X.F.D. Chillier, P. Boulet, H. Chermette, F. Salama and J. Weber Journal of Chemical Physics, 115 4 , 2001, p1769-1776

DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable states P. Boulet, M. Buchs, H. Chermette, C. Daul, F. Gilardoni, F. Rogemond, C.W. Schläpfer and J. Weber Journal of Physical Chemistry A, 105 39 , 2001, p8991-8998

DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states P. Boulet, M. Buchs, H. Chermette, C. Daul, F. Gilardoni, F. Rogemond, C.W. Schläpfer and J. Weber Journal of Physical Chemistry A, 105 39 , 2001, p8999-9003

Theoretical prediction of IR spectra of guest molecules in zeolites : the stretching frequency of CO adsorbed at various cationic sites in ZSM-5 T.A. Wesolowski, A. Goursot and J. Weber in "Studies in Surface Science and Catalysis" Proceedings of the 13th Int. Zeolite Conference, July 8-13, 2001, Montpellier, France, Elsevier (Amsterdam), 2001, p135

Development of a tight-binding treatment for zeolites M. Elstner, A. Goursot, Z. Hajnal, T. Heine and J. Weber in "Studies in Surface Science and Catalysis" Proceedings of the 13th Int. Zeolite Conference, July 8-13, 2001, Montpellier, France, Elsevier (Amsterdam), 2001, p135

Photochemistry of the CpNiNO complex. A theoretical study using density functional theory P. Boulet, H. Chermette and J. Weber Inorganic Chemistry, 40 27 , 2001, p7032-7039

Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning F. Tran, J. Weber and T.A. Wesolowski Helvetica Chimica Acta, 84 6 , 2001, p1489-1503

Properties of CO adsorbed in ZSM5 Zeolite. Density Functional Theory Study Using the Embedding Scheme Based on Electron Density Partitioning. T.A. Wesolowski, A. Goursot and J. Weber Journal of Chemical Physics, 115 10 , 2001, p4791-4797

Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism P. Boulet, H. Chermette, C. Daul, F. Gilardoni, F. Rogemond, J. Weber and G. Zuber Journal of Physical Chemistry A, 105 5 , 2001, p885-894

Performance of DFT for 29Si NMR chemical shifts of silanes T. Heine, A. Goursot, G. Seifert and J. Weber Journal of Physical Chemistry A, 105 3 , 2001, p620-626

Biphasic Behaviour in the High-Spin -> Low-Spin Relaxation of [Fe(btpa)](PF6)2 in solution (btpa = N,N,N',N'-Tetrakis(2-pyridylmethyl)-6,6'-bis(aminomethyl)-2,2'-bipyridine) S. Schenker, P.C. Stein, J.A. Wolny, C. Brady, J.J. McGarvey, H. Toftlund and A. Hauser Inorganic Chemistry, 40 1 , 2001, p134-139

Direct Measurements of the Charge-Recombination Dynamics of Geminate Ion Pairs Formed upon Electron-Transfer Quenching at High Donor Concentration E. Vauthey Journal of Physical Chemistry A, 105 2 , 2001, p340-348

Charge Recombination Dynamics of Geminate Ion Pairs Formed by Electron Transfer Quenching of Molecules in an Upper Excited State P.-A. Muller and E. Vauthey Journal of Physical Chemistry A, 105 25 , 2001, p5994-6000

Excited-State Dynamics of Organic Radical Ions in Liquids and in Low-Temperature Matrices P. Brodard, A. Sarbach, J.-C. Gumy, T. Bally and E. Vauthey Journal of Physical Chemistry A, 105 27 , 2001, p6594-6601

Formation of a phosphorus-phosphorus bond by successive one-electron reductions of a two-phosphinines-containing macrocycle: Crystal structures, EPR and DFT investigations L. Cataldo, S. Choua, T. Berclaz, M. Geoffroy, N. Mézailles, L. Ricard, F. Mathey and P. Le Floch Journal of the American Chemical Society, 123 27 , 2001, p6654-6661

EPR and theoretical studies of the reduction product of the fulvenephosphaallene system M. Chentit, H. Sidorenkova, S. Choua, M. Geoffroy, Y. Ellinger and G. Bernardinelli Journal of Organometallic Chemistry, 634 2 , 2001, p136-144

Isolation of a highly persistent diphosphanyl radical: the phosphorus analogue of a hydrazyl S. Loss, A. Magistrato, L. Cataldo, S. Hoffmann, M. Geoffroy, U. Röthlisberger and H.A. Grützmacher Angewandte Chemie International Edition, 40 4 , 2001, p723-726

Vanadia and tungsta grafted TiO2: Influence of the grafting sequence on structural and chemical properties M.A. Reiche, T. Bürgi, A. Baiker, A. Scholz, B. Schnyder and A. Wokaun Applied Catalysis A: General, 198 2 , 2000, p155-169

Conformational isomerism of a-ketoesters: A FTIR and ab initio study D. Ferri, T. Bürgi and A. Baiker Journal of the Chemical Society. Perkin transactions 2, 2 , 2000, p221-227

Enhanced enantioselectivity in ethyl pyruvate hydrogenation due to competing enantioselective aldol reaction catalyzed by cinchonidine D. Ferri, T. Bürgi, K. Borszeky, T. Mallat and A. Baiker Journal of Catalysis, 193 1 , 2000, p139-144

Adsorption mode of ethyl pyruvate on platinum: An in situ XANES study T. Bürgi, F. Atamny, A. Knop-Gericke, M. Hävecker, T. Schedel-Niedrig, R. Schlögl and A. Baiker Catalysis Letters, 66 3 , 2000, p109-112

Adsorption of ethyl pyruvate on Pt(111) studied by XPS and UPS T. Bürgi, F. Atamny, R. Schlögl and A. Baiker Journal of Physical Chemistry B, 104 25 , 2000, p5953-5960

Model for enantioselective hydrogenation of α-ketoesters over chirally modified Pt revisited: Influence of a-ketoester conformation T. Bürgi and A. Baiker Journal of Catalysis, 194 2 , 2000, p445-451

Theoretical analysis of the vanadyl pyrophosphate (VO)2P2O7 31P NMR spectra L.M. Lawson Daku, S.A. Borshch, V. Robert and B. Bigot Chemical Physics Letters, 330 3-4 , 2000, p423-432

A theoretical study of plutonium diketone complexes for solvent extraction L. Gagliardi, N.C. Handy, C.-K. Skylaris and A. Willetts Chemical Physics, 252 1-2 , 2000, p47-55

Dissociation reaction of N8 azapentalene to 4N2: A theoretical study L. Gagliardi, S. Evangelisti, A. Bernhardsson, R. Lindh and B.A.O. Roos International Journal of Quantum Chemistry, 77 1 , 2000, p311-315

On the dissociation of N6 into 3 N2 molecules L. Gagliardi, S. Evangelisti, V. Barone and B.A.O. Roos Chemical Physics Letters, 320 5-6 , 2000, p518-522

On the resolution of identity Coulomb energy approximation in density functional theory C.-K. Skylaris, L. Gagliardi, N.C. Handy, A.G. Ioannou, S. Spencer and A. Willetts Journal of Molecular Structure: THEOCHEM, 501-502 , 2000, p229-239

MAGIC: a program for the study of molecular systems which contain actinides A. Willetts, L. Gagliardi, A.G. Ioannou, A.M. Simper, C.-K. Skylaris, S. Spencer and N.C. Handy International Reviews in Physical Chemistry, 19 3 , 2000, p327-362

A density functional study of thorium tetrahalides L. Gagliardi, C.-K. Skylaris, A. Willetts, J.M. Dyke and V. Barone Physical Chemistry Chemical Physics, 2 14 , 2000, p3111-3114

A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution L. Gagliardi and A. Willetts Molecular Physics, 98 21 , 2000, p1803-1809

Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study L. Gagliardi and B.A.O. Roos Chemical Physics Letters, 331 2-4 , 2000, p229-234

Rate constant and RRKM product study for the reaction between CH3 and C2H3 at T = 298 K R.P. Thorn, J. , W.A. Payne, J. , X.F.D. Chillier, L.J. Stief, F.L. Nesbitt and D.C. Tardy International Journal of Chemical Kinetics, 32 5 , 2000, p304-316

Pressure, temperature and light influence on spin transition solids J. Jeftic, A. Hauser, F.A. Varret and C. Ecolivet High Pressure Research, 18 1-6 , 2000, p195-201

Luminescence and Energy Transfer of [Ru(bpy)3]2+, [Cr(ox)3]3-, and [Os(bpy)3]2+ in Three-Dimensional Oxalato-Networks M.E. Von Arx, E. Burattini, A. Hauser, L. Van Pieterson, R. Pellaux and S Decurtins Journal of Physical Chemistry A, 104 5 , 2000, p883-893

SrB4O7 : Sm2+: crystal chemistry, Czochralski growth and optical hole burning P. Mikhail, JA. Hulliger, M. Schnieper and H. Bill Journal of Materials Chemistry, 10 4 , 2000, p987-991

Extended Rodlike Polyaromatic Receptors with Bent Tridentate Units Complexed to Lanthanide Metal Ions H. Nozary, C. Piguet, J.-P. Rivera, P. Tissot, GA. Bernardinelli, N. Vulliermet, J. Weber and J.-C.G. Bünzli Inorganic Chemistry, 39 23 , 2000, p5286-5298

Optical microscopy of single ions and morphological inhomogeneities in Sm-doped CaF2 thin films R. Rodrigues-Herzog, F. Trotta, H. Bill, J.-M. Segura, B. Hecht and H.-J. Güntherödt Physical Review B, 62 16 , 2000, p11163-11169

Synthesis and structure of the ordered modification of Ba6EuF12Cl2 F. Kubel, H. Bill and H. Hagemann Zeitschrift für anorganische und allgemeine Chemie, 626 8 , 2000, p1721-1722

Synthesis and structure of the disordered modification of Pb7F12Cl2 F. Kubel, H. Hagemann and H. Bill Journal of Solid State Chemistry, 149 , 2000, p56-59

Magnesium-Adenosine Diphosphate binding sites in wild-type creatine kinase and in mutants:role of aromatic residues probed by Raman and Infrared spectroscopies H. Hagemann, O. Marcillat, R.A Buchet and C. Vial Biochemistry, 39 31 , 2000, p9251-9256

Comment on "Anisotropic intermolecuar interactions in van der Waals and hydrogen-bonded complexes: What can we get from density-functional calculations?" [J. Chem. Phys. 111, 7727 (1999)] T.A. Wesolowski Journal of Chemical Physics, 113 4 , 2000, p1666-1667

Constraining the Electron Densities in DFT Method as an Effective Way for Ab Initio Studies of Metal-Catalyzed reactions G. Hong, M. Strajbl, T.A. Wesolowski and A. Warshel Journal of Computational Chemistry, 21 16 , 2000, p1554-1561

Reply to comment on "Theoretical study of interstellar hydroxylamine chemistry : protonation and proton transfer mediated by H+3" P. Boulet, F. Gilardoni, J. Weber, H. Chermette and Y. Ellinger Chemical Physics, 253 2-3 , 2000, p391-392

Coupled-cluster calculations on ferrocene and its protonated derivatives : the final word on the mechanism of protonation of ferrocene ? M.J. Mayor-Lopez, H.P. Lüthi, H. Koch, and J. Weber Journal of Chemical Physics, 113 18 , 2000, p8009-8014

Can octahedral t2g6 complexes substitute associatively ? The case of the isoelectronic ruthenium(II) and rhodium(III) hexaaquaions D. De Vito, H. Sidorenkova, F.A.P. Rotzinger, J. Weber and A.A.E. Merbach Inorganic Chemistry, 39 24 , 2000, p5547-5552

Similar coordination - Different dimensionality: synthesis, single crystal structures and theoretical studies of {[Ca(H2O)2L4]I2}n/inf (1: L=CH3COOC2H5, n = 1; 2: L=OC4H8, n = 2) K.M. Fromm, G. Bernardinelli, M.J. Mayor-Lopez, J. Weber and H. Goesmann Zeitschrift für anorganische und allgemeine Chemie, 626 7 , 2000, p1685

Correlating the molecular electrostatic potentials of some organic peroxides with their antimalarial activities. C.W. Jefford, M. Grigorov, J. Weber, H.P. Lüthi and J.M.J. Tronchet Journal of Chemical Information and Modeling, 40 2 , 2000, p354-357

Progresses towards the advanced computational chemistry of increasingly complex systems J. Weber Chimia, 54 1-2 , 2000, p51-51

SCO trimers as high-energy materials ? A density functional study M.J. Mayor-Lopez, J. Weber, H.P. Lüthi and K. Hegetschweiler Journal of Molecular Modeling, 6 2 , 2000, p55-64

A thermal spin transition in [Co(bpy)3][LiCr(ox)3](ox=C2O42-;bpy=2,2'-bipyridine) R. Sieber, S. Decurtins, H. Stoeckli-Evans, C. Wilson, D. Yufit, J.A.K. Howard, S.C. Capelli and A. Hauser Chemistry - A European Journal, 6 2 , 2000, p361-368

A new series of steryl chlorin esters: Pheophorbide a steryl esters in an oxic surface sediment C. Riffé-Chalard, L. Verzegnassi and F.O. Gülaçar Organic Geochemistry, 31 12 , 2000, p1703-1712

Relative stabilities of cholestadienes calculated by molecular mechanics and semi-empirical methods: application to the acid-catalyzed rearrangement reactions of cholesta-3,5-diene P.Y. Schüpfer and F.O. Gülaçar Organic Geochemistry, 31 12 , 2000, p1589-1596

Rapid identification of Mg-chelated chlorins by on-line high performance liquid chromatography/ atmospheric pressure chemical ionization mass spectrometry L. Verzegnassi, C. Riffé-Chalard and F.O. Gülaçar Rapid Communications in Mass Spectrometry, 14 7 , 2000, p590-594

Effect of Steric Hindrance on the Dynamics of Charge Recombination within Geminate Ion Pairs E. Vauthey Journal of Physical Chemistry A, 104 9 , 2000, p1804-1810

Deuterium Isotope Effect on the Charge Recombination Dynamics of Contact Ion Pairs Formed by Electron-Transfer Quenching in Acetonitrile P.-A. Muller, C. Hoegemann, X. Allonas, P. Jacques and E. Vauthey Chemical Physics Letters, 326 3-4 , 2000, p321-327

Investigation of the Ultrafast Dynamics of Charge Recombination of Ion Pairs Using Multiplex Transient Grating Spectroscopy E. Vauthey in "Ultrafast Phenomena XII" (T. Elsaesser, S. Mukamel, M. M. Murnane and N.F. Scherer Eds), Springer: Berlin, 2000, p485

Applications of Transient Grating Techniques for Investigating Ultrafast Processes E. Vauthey EPA Newsletter, 70 , 2000, p30-57

One-electron reduction product of biphosphinine derivative and of its Ni(0) complex: crystal structure, EPR/ENDOR and DFT investigations on (tmbp).- and [Ni(tmbp)2].- S. Choua, H. Sidorenkova, T. Berclaz, M. Geoffroy, P. Rosa, N. Mézailles, L. Ricard, F. Mathey and P. Le Floch Journal of the American Chemical Society, 122 49 , 2000, p12227-12234

Intramolecular motion in dibenzobarrelenephosphinyl radical: A single crystal EPR study at variable temperature M. Brynda, T. Berclaz and M. Geoffroy Chemical Physics Letters, 323 , 2000, p474-481

Role of hydroxyl radicals and singlet oxygen in the formation of primary radicals in unsaturated lipids: A solid state Electron Paramagnetic Resonance study M. Geoffroy, P. Lambelet and P. Richert Journal of Agricultural and Food Chemistry, 48 4 , 2000, p974-978

EPR, ENDOR, and optical spectroscopy of the tetragonal Yb3+ center in KMgF3 M.L. Falin, V.A. Latypov, B.N. Kazakov, A.M. Leushin, H. Bill and D. Lovy Physical Review B, 61 , 2000, p9441-9448

Optical analysis of X-ray effects in Ag+-doped Strontium fluoride crystals P. Boutinaud, A. Monnier, D. Lovy and H. Bill Journal of Physics and Chemistry of Solids, 61 10 , 2000, p1663-1676

Injection-molding versus extrusion as manufacturing technique for the preparation of biodegradable implants A Rothen-Weinhold, K Besseghir, E Vuaridel, E Sublet, N Oudry, F Kubel and R Gurny European Journal of Pharmaceutics and Biopharmaceutics, 48 2 , 1999, p113-121

Cobalt-catalyzed amination of 1,3-propanediol. Effects of catalyst promotion and use of supercritical ammonia as solvent and reactant A. Fischer, M. Maciejewski, T. Bürgi, T. Mallat and A. Baiker Journal of Catalysis, 183 2 , 1999, p373-383

Enantioselective hydrogenation over chirally modified platinum. New insight into the adsorption mode of the modifier T. Bürgi, Z. Zhou, N. Künzle, T. Mallat and A. Baiker Journal of Catalysis, 183 2 , 1999, p405-408

Molecular interaction between cinchonidine and acetic acid studied by NMR, FTIR and ab initio methods D. Ferri, T. Bürgi and A. Baiker Journal of the Chemical Society. Perkin transactions 2, 1999, p1305

Enantioselective hydrogenation of a,b-unsaturated carboxylic acid over cinchonidine modified palladium: Nature of modifier - reactant interaction K. Borszeky, T. Bürgi, Z. Zhaohui, T. Mallat and A. Baiker Journal of Catalysis, 187 1 , 1999, p160-166

Unusual Contact Shifts and Magnetic Tensor Orientation in Rhodobacter capsulatus Ferrocytochrome c': NMR, Magnetic Susceptibility, and EPR Studies P. Tsan, M. Caffrey, L.A.M. Lawson Daku, M. Cusanovich, D. Marion and P. Gans Journal of the American Chemical Society, 121 9 , 1999, p1795-1805

Optical Hole Burning on Sm2+ at 5 K in Czochralski Grown Sr2MgSi2O7 : Sm Crystals P. Mikhail, M. Schnieper, H. Bill and J. Hulliger Physica Status Solidi B: Basic Solid State Physics, 215 2 , 1999

Hydration of UO22+ and PuO22+ S. Spencer, L. Gagliardi, N.C. Handy, A.G. Ioannou, C.-K. Skylaris, A. Willetts and A.M. Simper Journal of Physical Chemistry A, 103 12 , 1999, p1831-1837

Crystal structures of Eu(II) substituted barium magnesium fluorides: Ba0.78(3)Eu0.22(3)MgF4 and Ba5.20(6)Eu0.80(6)Mg7F26 F. Kubel, H. Hagemann and H. Bill Zeitschrift für Kristallographie, 214 , 1999, p139-142

Low temperature crystal growth and structure of ordered Ba7F12Cl2 F. Kubel, H. Bill and H. Hagemann Zeitschrift für Naturforschung, 54b , 1999, p515-518

Correlations of the distribution of spin states in spin crossover compounds H. Spiering, T. Kohlhaas, H. Romstedt, A. Hauser, C. Bruns-Yilmaz, J. Kusz and P. Gütlich Coordination Chemistry Reviews, 190-192 , 1999, p629-647

Patterns during photoexcitation and high-spin -> low-spin relaxation in [Fe(Ptz)6](BF4)2 spin transition crystal J. Jeftic, F.A. Varret, A. Hauser, O. Roubeau, M. Matsarski and J.-P. Rivera Molecular Crystals and Liquid Crystals, 335 , 1999, p511-520

Synthesis and structure of Ba7F12Cl2 F. Kubel, H. Bill and H. Hagemann Zeitschrift für anorganische und allgemeine Chemie, 625 4 , 1999, p643-649

Spin labeled hydroxyproline analogues J.M.J. Tronchet, C. Jorand, G. Zosimo-Landolfo and M. Geoffroy Il Farmaco, 54 , 1999, p637-641

EPR/ENDOR study of an X-irradiated single crystal of 1-triphenylphosphoranylidene-2-propanone : the role of hydrogen bonds in the trapping of radiogenic radical T. Berclaz, G. Bernardinelli, M. Geoffroy, G. Rao and Z. Tancic Radiation physics and chemistry, 56 5-6 , 1999, p539-545

Air-stable crystalline primary phosphines and germanes : synthesis and crystal structures of dibenzobarellenephosphine and tribenzobarellenegermane M. Brynda, M. Geoffroy and GA. Bernardinelli ChemComm, 11 , 1999, p961-962

An ab initio and DFT study of (N2)2 dimers O. Couronne and Y. Ellinger Chemical physics letters, 306 1-2 , 1999, p71-77

An EPR/ENDOR study of the reduction products of symmetrical isomers of dipyridylacetylene S. Choua, A. Jouaiti and M. Geoffroy Physical chemistry chemical physics, 1 15 , 1999, p3557-3560

Crystal structure of dilithiumsulfide, Li2S F. Kubel, B. Bertheville and H. Bill Zeitschrift für Kristallographie - New Crystal Structures, 214 3 , 1999, p302

Binding of Organic Cations to a Cyclophane Host As Studied with Molecular Dynamics Simulations and Free Energy Calculations M.A.L. Eriksson, and P.A. Kollman Journal of Physical Chemistry B, 103 21 , 1999, p4474-4480

Room-temperature persistent spectral hole burning in SrFCl:Sm2+ films: Temporal and spatial response M. Schnieper, F.A.A. Trotta, S.A. Bersier and H. Bill Applied Physics Letters, 75 1 , 1999, p40-42

Superexchange and Dipole-Dipole Energy Transfer from the [Cr(ox)3]3- of 3D Oxalate Networks to Encapsulated [Cr(bpy)3]3+ V.S. Langford, M.E. Von Arx and A. Hauser Journal of Physical Chemistry A, 103 36 , 1999, p7161-7169

Cooperative phenomena and light-induced bistability in iron(II) spin-crossover compounds A. Hauser, J. Jeftic, H. Romstedt, R. Hinek and H. Spiering Coordination Chemistry Reviews, 190-192 , 1999, p471-491

Application of the DFT based embedding scheme using explicit functional of the kinetic energy to determine the spin-density of Mg+ embedded in Ne and Ar matrices T.A. Wesolowski Chemical Physics Letters, 311 1-2 , 1999, p87-92

A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(η6-benzene)ruthenium(II)p-toluenesulfonate using density functional theory F. Gilardoni, J. Weber, A. Hauser and C. Daul Journal of Computational Chemistry, 20 13 , 1999, p1343-1353

Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina D.A. De Vito, F.A. Gilardoni, L. Kiwi-Minsker, , S.A. Porchet, A. Renken and J. Weber Journal of Molecular Structure: THEOCHEM, 469 1-3 , 1999, p7-14

Theoretical Study of Interstellar Hydroxylamine Chemistry: Protonation and Proton Transfer Mediated by H3+ P. Boulet, F. Gilardoni, J. Weber, H. Chermette and Y. Ellinger Chemical Physics, 244 2-3 , 1999, p163-174

Study of the physisorption of CO on the MgO(110) surface using the approach of Kohn-Sham equations with constrained electron density T.A. Wesolowski, N. Vulliermet and J. Weber Journal of Molecular Structure: THEOCHEM, 458 1-2 , 1999, p151-160

Spin Transition in Fe(II) Compounds. P. Gütlich, A. Hauser and H. Spiering in "Inorganic Electronic Structure and Spectroscopy Vol 2" (E.I. Solomon, A.B.P. Lever eds.) Wiley, New York, 1999, p575

Analysis of tetrapyrrolic pigments and derivatives in sediments by high performance liquid chromatography/atmospheric pressure chemical ionization mass spectrometry L. Verzegnassi, C. Riffé-Chalard, W. Kloeti and F.O. Gülaçar Fresenius' Journal of Analytical Chemistry, 364 3 , 1999, p249-253

Investigations of Electronic Energy Transfer Dynamics in Multiporphyrin Arrays P. Brodard, S. Matzinger, E. Vauthey, O. Mongin, C. Papamicael and A. Gossauer Journal of Physical Chemistry A, 103 30 , 1999, p5858-5870

Determination of the Energy of the (d,d) Electronic State involved in the the radiationless Deactivation of Photoexcited Nickel-tetraphenylporphine P. Brodard and E. Vauthey Chemical Physics Letters, 309 3-4 , 1999, p198-208

Investigation of the Solvation Dynamics of an Organic Dye in Polar Solvents Using the Femtosecond Transient Grating Technique J.-C. Gumy, O. Nicolet and E. Vauthey Journal of Physical Chemistry A, 103 50 , 1999, p10737-10743

Gold(I) and Gold(0) complexes of phosphinine-based macrocycles N. Mézailles, N. Avarvari, N. Maigrot, L. Ricard, F.A. Mathey, P. Le Floch, L. Cataldo, T.A. Berclaz and M. Geoffroy Angewandte Chemie International Edition, 38 21 , 1999, p3194-3197

Spin delocalization in radical anions containing two phosphaalkene groups: an EPR study A. Al Badri, A. Jouaiti and M. Geoffroy Magnetic Resonance in Chemistry, 37 10 , 1999, p735-742

Novel type of spin labelled nucleoside analogues J.M.J. Tronchet, M. Zsély, E. Grand, N. Laroze, M. Iznaden, M. Sollini and M. Geoffroy Nucleosides, Nucleotides and Nucleic Acids, 18 4&5 , 1999, p649-650

Bicyclonucleosides and ring-chain interconversion J.M.J. Tronchet, M. Zsély, L. Brenas, O. Lassout, E. Grand, P. Seuret, M. Grigorov, E. Rivara-Minten and M. Geoffroy Nucleosides, Nucleotides and Nucleic Acids, 18 4&5 , 1999, p1077-1078

EPR and optical investigation of Europium doped Ba12F19Cl5 J.M. Rey, H. Bill, D. Lovy and F. Kubel Journal of Physics: Condensed Matter, 11 , 1999, p7301-7309

Study of the solid-liquid equilibrium in mixed alkaline earth fluorohalides H. Hagemann, P. Tissot, D. Lovy, F. Kubel and H. Bill Journal of Thermal Analysis and Calorimetry, 57 1 , 1999, p193-202

Synthesis and spectroscopic identification of ethylidyne adsorbed on Ni(111)⊥ T. Bürgi, T.R. Trautman, K.L. Haug, A.L. Utz and S.T. Ceyer Journal of Physical Chemistry B, 102 25 , 1998, p4952-4965

Distinctive reactivities of surface-bound H and bulk H for the catalytic hydrogenation of acetylene K.L. Haug, T. Bürgi, T.R. Trautman and S.T. Ceyer Journal of the American Chemical Society, 120 34 , 1998, p8885-8886

Conformational behavior of cinchonidine in different solvents: A combined NMR and ab initio investigation T. Bürgi and A. Baiker Journal of the American Chemical Society, 120 49 , 1998, p12920-12926

Optical spectroscopy of the Ag+ ion in NaF: Experimental results and analysis of manifestations of the Jahn-Teller effect H. Bill, G.J. Hollingsworth, D.S. McClure, B. Moine and C. Pedrini Journal of Chemical Physics, 109 17 , 1998, p7328-7337

Thin film materials with Sm(III) far room temperature hole burning: design and photomechanism studies R. Jaaniso, T. Avarmaa, M. Paas, M. Schnieper, F.A.A. Trotta and H. Bill Molecular Crystals and Liquid Crystals, 314 17 , 1998, p155-160

A theoretical study of the N8 cubane to N8 pentalene isomerization reaction L. Gagliardi, S. Evangelisti, P.-O. Widmark and B.A.O. Roos Theoretical Chemistry Accounts, 97 1-4 , 1998, p136-142

A theoretical study of ten N8 isomers L. Gagliardi, S. Evangelisti, B.A.O. Roos and P.-O. Widmark Journal of Molecular Structure: THEOCHEM, 428 1-3 , 1998, p1-8

A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations L. Gagliardi, N.C. Handy, A.G. Ioannou, C.-K. Skylaris, S. Spencer, A. Willetts and A.M. Simper Chemical Physics Letters, 283 3-4 , 1998, p187-193

A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species L. Gagliardi, A. Willetts, C.-K. Skylaris, N.C. Handy, S. Spencer, A.G. Ioannou and A.M. Simper Journal of the American Chemical Society, 120 45 , 1998, p11727-11731

An efficient method for calculating effective core potential integrals which involve projection operators C.-K. Skylaris, L. Gagliardi, N.C. Handy, A.G. Ioannou, S. Spencer, A. Willetts and A.M. Simper Chemical Physics Letters, 296 5-6 , 1998, p445-451

Modulation of iron reduction potential by deprotonation at a remote site R.F. Carina, L. Verzegnassi, GA. Bernardinelli and A.F. Williams ChemComm, 296 24 , 1998, p2681-2682

CdS Microclusters in Sodalite Frameworks of Different Composition: A Density Functional Study A. Trave, F. Buda and A. Selloni Journal of Physical Chemistry B, 102 9 , 1998, p1522-1527

Density Functional Study of Protonated, Acetylated, and Mercurated Derivatives of Ferrocene: Mechanism of the Electrophilic Substitution Reaction M.A.J. Mayor-Lopez, J. Weber, B. Mannfors and A.F. Cunningham Organometallics, 17 23 , 1998, p4983-4991

Structure and reactivity of [Mo3-µ3S-(µS2)3]4+ complexes : quantum chemical calculations, X-ray structural characterization and Raman spectroscopic measurements M.J. Mayor-Lopez, J. Weber, K. Hegetschweiler, M.D. Meienberger, F. Joho, S. Leoni, R. Nesper, G.J. Reiss, W. Frank, B.A. Kolesov, V.P. Fedin and V.E. Fedorov Inorganic Chemistry, 37 11 , 1998, p2633-2644

Presentation of the Section for Chemical Research (SCR) of the New Swiss Chemical Society (NSCS) J. Weber Chimia, 52 4 , 1998, p154-155

Numerical evalutation of the internal orbitally resolved chemical hardness tensor : second order chemical reactivity through thermal density functional theory M.G. Grigorov, J. Weber, N. Vulliermet, H. Chermette and J.M.J. Tronchet Journal of chemical physics, 108 21 , 1998, p8790-8798

Experimental Raman scattering investigation of phonon anharmonicity effects in Li2S B. Bertheville, H. Bill and H. Hagemann Journal of Physics: Condensed Matter, 10 9 , 1998, p2155-2169

Bent tridentate receptors in calamitic mesophases with predetermined photophysical properties : new luminescent lanthanide-containing materials H. Nozary, C. Piguet, P. Tissot, GA. Bernardinelli, J.-C.G. Bünzli, R. Deschenaux and D. Guillon Journal of the American Chemical Society, 120 47 , 1998, p12274-12288

Applications of Density Functional Theory to Biological Systems T.A. Wesolowski and J. Weber in "Molecular Orbital Calculations Applied to Biochemical Systems" (A.-M. Sapse ed.), Oxford University Press, 1998, p85-132

Teaching Computational Chemistry J. Weber, and H.P. Lüthi in "Encyclopedia of Computational Chemistry" (P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer and P.R. Schreiner, eds.), Wiley, Chichester, 1998, p2960

Investigation of the structural and acidic properties of bulk offretite using first principles molecular dynamics J. Weber, L. Campana, A. Selloni, A. Pasquarello, I. Papai and A. Goursot in "Thermodynamic Modeling and Materials Data Engineering" (J.P. Caliste, A. Truyol and J.H. Westbrook, eds.), Springer, Berlin, 1998, p129-134

Theoretical study of the physisorption of CO on metal oxide surfaces using the KSCED-DFT approach N. Vulliermet, T.A. Wesolowski and J. Weber Collection of Czechoslovak Chemical Communications, 63 9 , 1998, p1447-1459

A dynamical density functional study of CO migration in the Reppe carbonylation F. De Angelis, N. Re, A. Sgamellotti, A. Selloni, J. Weber and C. Floriani Chemical Physics Letters, 291 1-2 , 1998, p57-63

A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory F. Gilardoni, J. Weber, A. Hauser and C. Daul Journal of Chemical Physics, 109 4 , 1998, p1425-1434

Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration F. Gilardoni, J. Weber, H. Chermette and T.R. Ward Journal of Physical Chemistry A, 102 20 , 1998, p3607-3613

Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes T.A. Wesolowski, Y. Ellinger and J. Weber Journal of Chemical Physics, 108 15 , 1998, p6078-6083

Synthesis and reactivity of tethered h1:h6-(phosphinoarene)ruthenium dichlorides B. Therrien, T.R. Ward, M. Pilkington, C. Hoffmann, F. Gilardoni and J. Weber Organometallics, 17 3 , 1998, p330-337

Matrix effects on the high-spin -> low-spin relaxation in [Mn1-xFex(bpy)3](PF6)2 (M = Cd, Mn, and Zn, bpy=2,2'-bipyridine) S. Schenker, A. Hauser, W. Wang and I.Y. Chan Chemical Physics Letters, 297 3-4 , 1998, p281-286

High-spin -> low-spin relaxation in [Zn1-xFex(6-mepy)3-y(py)ytren](PF6)2 S. Schenker, A. Hauser, W. Wang and I.Y. Chan Journal of Chemical Physics, 109 22 , 1998, p9870-9878

High-spin → low-spin relaxation in the two-step spin-crossover compound [Fe(pic)3]Cl2·EtOH (pic = 2-picolylamine) H. Romstedt, A. Hauser and H. Spiering Journal of Physics and Chemistry of Solids, 59 2 , 1998, p265-275

Application of Transient Grating Spectroscopy to the Study of the Energetic and Dynamics of Electron Transfer Reactions: Separation of an Ion Pair into Free Ions E. Vauthey and A. Henseler Journal of Photochemistry and Photobiology A: Chemistry, 112 2-3 , 1998, p103-109

Direct Investigation of the Dynamics of Charge Recombination Following the Fluorescence Quenching of 9,10-Dicyanoanthracene by Various Electron Donors in Acetonitrile E. Vauthey, C. Hoegemann and X. Allonas Journal of Physical Chemistry A, 102 38 , 1998, p7362-7369

Investigation of the Competition between Electron and Energy Transfer in the Quenching of Aromatic Ketones in the Triplet State using Picosecond Transient Grating Spectroscopy C. Hoegemann and E. Vauthey Journal of Physical Chemistry A, 102 49 , 1998, p10051-10059

Picosecond Time Resolved Dispersion Spectroscopy Using the Interference between Population and Thermal Phase Gratings C. Hoegemann and E. Vauthey Israel Journal of Chemistry, 3 , 1998, p181

Synthesis and conformational analysis of a novel type of spin labelled bicyclonucleoside based on a tetrahydrofurano(2,3-c)pyrrolidine sugar skeleton J.M.J. Tronchet, L. Brenas, F. Barbalat-Rey, M. Zsély and M. Geoffroy Nucleosides, Nucleotides and Nucleic Acids, 17 6 , 1998, p1019-1031

Hindered rotation around a C-.PH bond A single-crystal EPR study of the diphenyldibenzobarrelenephosphinyl radical M. Brynda, T. Berclaz, M. Geoffroy, G. Ramakrishnan and G. Bernardinelli Journal of Physical Chemistry A, 102 43 , 1998, p8245-8250

Reduction of monophosphaallenes: An EPR study and ab inition investigations of (HPCCH2)-. and (HPCHCH2). radicals M. Chentit, H. Sidorenkova, M. Geoffroy and Y. Ellinger Journal of Physical Chemistry A, 102 51 , 1998, p10469-10475

Spin labelled dinucleosides J.M.J. Tronchet, E. Grand, M. Zsély, R. Giovannini and M. Geoffroy Carbohydrate Letters, 3 3 , 1998, p161-168

Blocked sugar analogues bearing two or three N(sp3)-= bonds J.M.J. Tronchet, M. Koufaki, F. Barbalat-Rey and M. Geoffroy Carbohydrate Letters, 3 4 , 1998, p255-262

Electron Paramagnetic Resonance studies of radicals and ions with a low-coordinated phosphorus atom M. Geoffroy Recent research developments in physical chemistry, 2 4 , 1998, p311-321

The diphosphaallene radical anion : EPR an theoretical investigations H. Sidorenkova, M. Chentit, A. Jouaiti, G. Terron, M. Geoffroy and Y. Ellinger Journal of the Chemical Society. Perkin transactions 2, 1998 1 , 1998, p71-74

Electron nuclear double resonance of the cubic Dy3+ center in KZnF3 single crystal M.L. Falin, V.A. Latypov, H. Bill and D. Lovy Applied Magnetic Resonance, 14 4 , 1998, p427-434

EPR and optical investigation of Europium doped Ba2Mg3F10 J.M. Rey, H. Bill, D. Lovy and H. Hagemann Journal of Alloys and Compounds, 274 , 1998, p164-168

Europium doped BaMgF4, an EPR and optical investigation J.M. Rey, H. Bill, D. Lovy and H. Hagemann Journal of Alloys and Compounds, 268 , 1998, p60-65

Accurate intermolecular binding energies of 1-naphthol to benzene and cyclohexane C. Wickleder, T. Droz, T. Bürgi and S. Leutwyler Chemical Physics Letters, 264 3-4 , 1997, p257-264

Effect of single point mutations of the human tachykinin NK1 receptor on antagonist affinity K. Lundstrom, A.B. Hawcock, A. Vargas, P. Ward, P. Thomas and A. Naylor European Journal of Pharmacology, 337 1 , 1997, p73-81

Paramagnetism of Tetranuclear Complexes between TCNX Ligands (TCNE, TCNQ, TCNB) and Four Pentaammineruthenium or Dicarbonyl(pentamethylcyclopentadienyl)manganese Fragments E. Waldhör, W. Kaim, L.A.M. Lawson Daku and J. Jordanov Inorganic Chemistry, 32 15 , 1997, p3248-3252

A full configuration interaction study of the low-lying states of the BH molecule L. Gagliardi, G.L. Bendazzoli and S. Evangelisti Molecular Physics, 91 5 , 1997, p861-872

Direct-list algorithm for configuration interaction calculations L. Gagliardi, G.L. Bendazzoli and S. Evangelisti Journal of Computational Chemistry, 18 11 , 1997, p1329-1343

Crystal structures, magnetic structures and photophysics in supra-molecular transition-metal oxalate compounds S. Decurtins, H.W. Schmalle, R.A Pellaux, P. Fischer and A. Hauser Molecular Crystals and Liquid Crystals, 305 , 1997, p227-237

Synthesis and Structure of Ba6Mg7F26 F. Kubel, H. Hagemann and H. Bill Zeitschrift für anorganische und allgemeine Chemie, 623 1-6 , 1997, p573-578

Calculations of chemical processes in solution by density functional and other quantum mechanical techniques R.P. Muller, T.A. Wesolowski and A. Warshel in "Density functional methods: Applications in chemistry and materials science" M. Springborg, ed. John Wiley and Sons, Ltd., 1997, p189-206

Transition from surface vibrations to liquidlike dynamics at an incompletely melted semiconductor surface N. Takeuchi, A. Selloni and E. Tosatti Physical review B, 55 23 , 1997, p15405-15407

Response to "Comment on Density functional theory study of some structural and energetic properties of small lithium clusters", [J. chem. phys. 107, 1032(1997)] G. Gardet, F.A. Rogemond and H. Chermette Journal of chemical physics, 107 3 , 1997, p1034

The PAH hypothesis : a computational experiment on the combined effects of ionization and dehydrogenation on the IR signatures F. Pauzat, D. Talbi and Y. Ellinger Astronomy and Astrophysics, 319 1 , 1997, p318-330

Mixed Ba5.24Sr0.76Mg7F26 F. Kubel, H. Hagemann and H. Bill Acta Crystallographica C, 53 12 , 1997, p1735-1738

Jumping crystals of the spinels NiCr2O4 and CuCr2O4 O. Crottaz, F. Kubel and H. Schmid Journal of Materials Chemistry, 7 1 , 1997, p143-146

Interstellar silicon-nitrogen chemistry. 4. Which reaction paths to HSiN and HNSi ? : an extensive ab initio investigation with crucial consequences for molecular astrophysics O. Parisel, M. Hanus and Y. Ellinger Journal of physical chemistry A, 101 3 , 1997, p299-309

Helium gas pressure cell for pressures up to 1 kbar (0.1 GPa) in conjunction with the cold head of a closed-cycle He refrigerator J. Jeftic, U. Kindler, H. Spiering and A. Hauser Measurement science and technology, 8 5 , 1997, p479-483

H2 adsorption/desorption at Si(111)-(7 x 7) : a density functional study A. Vittadini and A. Selloni Surface Science, 383 2-3 , 1997

First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si4+/(Al3+,H+) substitutions L. Campana, A. Selloni, J. Weber and A. Goursot Il Nuovo Cimento D, 19 11 , 1997, p1649-1655

Di-[mu]-bromo-bis{[(2,4,6-tris-tert-butyl-phenyl)phosphanediylmethyl-P]phenyl-C2}-dipalladium M. Chentit, M. Geoffroy and GA. Bernardinelli Acta Crystallographica C, 53 , 1997, p866-868

A density functional especially designed for hydrogen-only systems H. Chermette, H. Razafinjanahary and L. Carrion Journal of chemical physics, 107 24 , 1997, p10643-10651

Crystal structure of sodium barium aluminiumhexafluoride, NaBaAlF6 F. Kubel, H. Hagemann and H. Bill Zeitschrift für Kristallographie - New Crystal Structures, 212 2 , 1997, p89-90

Conformational studies of 2-butanol using temperature-dependent Raman measurements and MM3 calculations H. Hagemann, J. Mareda, C. Chiancone and H. Bill Journal of Molecular Structure, 410-411 , 1997, p357-360

Compressibility and compactibility of powdered polymers : poly(vinyl chloride) powders A.-F. Rime, D. Massuelle, F. Kubel, H. Hagemann and E. Doelker European Journal of Pharmaceutics and Biopharmaceutics, 44 3 , 1997, p315-322

Magnetism and photophysics in supramolecular transition-metal compounds S. Decurtins, H.W. Schmalle, R. Pellaux, A. Hauser, M.E. Von Arx and P. Fischer Synthetic metals, 85 1-3 , 1997, p1689-1694

Mechanism for SiCl2 formation and desorption and the growth of pits in the etching of Si(100) with chlorine G.A. De Wijs, A. De Vita and A. Selloni Physical Review Letters, 78 25 , 1997, p4877-4880

Samarium-doped thin films of the Matlockite structure: Design, luminescence, and hole-burning experiments A. Monnier, M. Schnieper, R. Jaaniso and H. Bill Journal of Applied Physics, 82 2 , 1997, p536-547

Synthesis, crystal structures and spectroscopic investigations on samarium-doped mixed Ba1-δSrδMgF4 crystals F. Kubel, H. Hagemann and H. Bill Materials Research Bulletin, 32 3 , 1997, p263-269

Pressure effects on the HS -> LS relaxation in [Zn1-xFex(6-mepy)3tren](PF6)2 W. Wang, I.Y. Chan, S. Schenker and A. Hauser Journal of Chemical Physics, 106 9 , 1997, p3817-3820

Density Functional Theory with approximate kinetic energy functionals applied to hydrogen bonds T.A. Wesolowski Journal of Chemical Physics, 106 20 , 1997, p8516-8526

Edge-bridged tetrahedral geometry of five-coordinate d0 complexes, relatives of the bent [MCp2L3] family : a theoretical and structure-correlation study T.R. Ward, H.-B. Bürgi, F. Gilardoni and J. Weber Journal of the American Chemical Society, 119 49 , 1997, p11974-11985

Trans- and cis- water reactivities in d6 octahedral ruthenium(II) pentaaqua complexes : experimental and density functional theory studies N. Aebischer, E. Sidorenkova, M. Ravera, GA. Laurenczy, D. Osella, J. Weber and A.A.E. Merbach Inorganic Chemistry, 36 26 , 1997, p6009-6020

DFT calculations of the binding energy of metallocenes M.J. Mayor-Lopez and J. Weber Chemical Physics Letters, 281 1-3 , 1997, p226-232

Cation siting and dynamical properties of zeolite offretite from first principles molecular dynamics L. Campana, A. Selloni, J. Weber and A. Goursot Journal of Physical Chemistry B, 101 48 , 1997, p9932-9939

Comparative study of benzene··· X (X = O2, N2, CO) complexes using density functional theory : the importance of an accurate exchange-correlation energy density at high reduced density gradients T.A. Wesolowski, O. Parisel, Y. Ellinger and J. Weber Journal of Physical Chemistry A, 101 42 , 1997, p7818-7825

Mechanism of the vanadium oxide-catalyzed selective reduction of NO by NH3. A quantum chemical modeling F. Gilardoni, J. Weber and A. Baiker Journal of Physical Chemistry A, 101 34 , 1997, p6069-6076

Enantioselective hydrogenation of ketopantolactone M. Schürch, O. Schwalm, T. Mallat, J. Weber and A. Baiker Journal of Catalysis, 169 1 , 1997, p275-286

A QSAR study confirming the heterogeneity of the HEPT derivatives series regarding their interaction with HIV reverse transcriptase J.M.J. Tronchet, M. Grigorov, N. Dolatshahi, F. Moriaud and J. Weber European Journal of Medicinal Chemistry, 32 4 , 1997, p279-299

Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters F. Gilardoni, J. Weber and A. Baiker International Journal of Quantum Chemistry, 61 4 , 1997, p683-688

Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory M. Grigorov, J. Weber, H. Chermette and J.M.J. Tronchet International Journal of Quantum Chemistry, 61 3 , 1997, p551-562

A QSAR study of the antimalarial activity of some synthetic 1,2,4-trioxanes M. Grigorov, J. Weber, J.M.J. Tronchet, C.W. Jefford, W.K. Milhous and D. Maric Journal of Chemical Information and Modeling, 37 1 , 1997, p124-130

Kohn-Sham equations with constrained electron density : the effect of various kinetic energy functional parametrizations on the ground state molecular properties T.A. Wesolowski and J. Weber International Journal of Quantum Chemistry, 61 2 , 1997, p303-311

Cooperativity in the Iron(II) Spin-Crossover Compound [Fe(ptz)6](PF6)2 under the Influence of External Pressure (ptz = 1-n-Propyltetrazole) J. Jeftic, R. Hinek, S.C. Capelli and A. Hauser Inorganic Chemistry, 36 14 , 1997, p3080-3087

Pressure Study of the Thermal Spin Transition and the High-Spin -> Low-Spin Relaxation in the R3 and P1 Crystallographic Phases of [Zn1-xFex(ptz)6](BF4)2 Single Crystals (x = 0.1, 0.32, and 1; ptz = 1-n-propyltetrazole) J. Jeftic and A. Hauser Journal of Physical Chemistry B, 101 49 , 1997, p10262-10270

Investigation of the Photoinduced Electron Transfer Rection between 9,10-Dicyanoanthracene and 1-Methylnaphthalene in Acetonitrile using Picosecond Transient Grating Spectroscopy E. Vauthey Journal of Physical Chemistry A, 101 9 , 1997, p1635-1639

Photoluminescence of the African scorpion "Pandinus imperator" A. Fasel, P.-A. Muller, P. Suppan and E. Vauthey Journal of Photochemistry and Photobiology B: Biology, 39 1 , 1997, p96-98

Applicability of the Transient Grating Technique to the Investigation of Photoinduced Processes following Second Order Kinetics E. Vauthey Journal of Photochemistry and Photobiology A: Chemistry, 109 3 , 1997, p195-200

Investigation of the Excited State Dynamics of Radical Ions in the Condensed Phase Using the Picosecond Transient Grating Technique J.-C. Gumy and E. Vauthey Journal of Physical Chemistry A, 101 46 , 1997, p8575-8580

Spin labelled 2',3'-seconucleoside derivatives J.M.J. Tronchet, M. Zsély, D. Cabrini, F. Barbalat-Rey, N. Dolatshahi and M. Geoffroy Carbohydrate Letters, 2 , 1997, p389-394

EPR study of phosphafulvene radical anions A. Al Badri, M. Chentit, M. Geoffroy and A. Jouaiti Journal of the Chemical Society. Faraday transactions, 93 20 , 1997, p3631-3635

Phosphaalkene derivatives of furane and thiophene : synthesis, crystal structure, electrochemistry and EPR study of their radical anions A. Jouaiti, A. Al Badri, M. Geoffroy and G. Bernardinelli Journal of Organometallic Chemistry, 529 1-2 , 1997, p143-149

The structure of diphosphaallenic radical cations as evidenced by EPR experiments and ab initio calculations M. Chentit, H. Sidorenkova, A. Jouaiti, G. Terron, M. Geoffroy and Y. Ellinger Journal of the Chemical Society. Perkin transactions 2, 1997 5 , 1997, p921-926

Radiation damage in Pt(II) complexes : EPR study of an x-irradiated single crystal of Pt(1,3-dimethyl.imidazoline-2-thione)4Cl2.4H2O M. Wermeille, M. Geoffroy, S. Misra, P. Arrizabalaga and G. Bernardinelli Radiation Physics and Chemistry, 49 3 , 1997, p347-356

Ionic conductivity of Na2S single crystals between 295 and 1350K Experimental setup and first results B. Bertheville, D. Lovy, H. Bill and F. Kubel Journal of Physics and Chemistry of Solids, 58 10 , 1997, p1569-1577

Defect association, Jahn-Teller or off-center effect in CaF2:Copper, BaF2:Silver ? V.A. Lefevre, A. Monnier, M. Schnieper, D. Lovy and H. Bill Zeitschrift für Physikalische Chemie, 200 , 1997, p265-273

Role of π-Bonding for Trigonal Level Splittings in Chromium(III) Complexes. 4. Doublet States and Zeeman Level Splittings in [Cr(bpy)3]3+ T. Schönherr, M. Atanasov and A. Hauser Inorganic Chemistry, 35 7 , 1996, p2077-2084

A Complete Active-Space Self-Consistent-Field Study on Cubic N8 S. Evangelisti and L. Gagliardi Il Nuovo Cimento D, 18 12 , 1996, p1395-1405

Search for Past Life on Mars: Possible Relic Biogenic Activity in Martian Meteorite ALH84001 D.S. McKay, E.K. Gibson Jr., K.L. Thomas-Keprta, H. Vali, C.S. Romanek, S.J. Clemett, X.F.D. Chillier, C.R. Maechling and R.N. Zare Science, 273 5277 , 1996, p924-930

ENDOR spectra of an X-irradiated single crystal of the R3P=CH-C(O)CH3 Wittig reagent T. Berclaz, M. Geoffroy, G. Rao and Z. Tancic Bulletin of Magnetic Resonance, 17 1-4 , 1996, p296-297

Synthesis and structure of Ba12F19Cl5 F. Kubel, H. Hagemann and H. Bill Zeitschrift für anorganische und allgemeine Chemie, 622 2 , 1996, p343-347

Synthesis and structure of mixed Ba12F19ClδBr5-δ crystals F. Kubel, H. Hagemann and H. Bill Zeitschrift für anorganische und allgemeine Chemie, 622 8 , 1996, p1374-1380

Crystal structure of Sr4OCl6 H. Hagemann, F. Kubel and H. Bill European Journal of Solid State and Inorganic Chemistry, 33 11 , 1996, p1101-1109

Resonant excitation energy transfer in [Rh(bpy)3][NaCr(ox)3]ClO4 A. Hauser, H. Riesen, R.A Pellaux and S. Decurtins Chemical Physics Letters, 261 3 , 1996, p313-317

La théorie de la fonctionnelle de la densité : un outil pour l'étude théorique de complexes de coordination H. Chermette L'actualité chimique, 261 7 , 1996, p10-15

Synthesis and characterisation of a heterodinuclear ruthenium(II)-palladium(II) complex with two different cyclometallating sites A. Jouaiti, M. Geoffroy and J.-P. Collin Inorganica Chimica Acta, 245 1 , 1996, p69-73

Second-order perturbation theory using correlated orbitals. II. A coupled MCSCF perturbation strategy for electronic spectra and its applications to ethylene, formaldehyde and vinylidene O. Parisel and Y. Ellinger Chemical Physics, 205 , 1996, p323-349

Seasonal variations in principal groups of organic matter in a eutrophic lake using pyrolysis/GC/MS M.V. Biber, F.O. Gülaçar and J. Buffle Environmental science & technology, 30 12 , 1996, p3501-3507

On the HCN/HNC abundance ratio : a theoretical study of the H + CNH <-> HCN + H exchange reaction D. Talbi, Y. Ellinger and E. Herbst Astronomy and Astrophysics, 314 , 1996, p688-692

Nucleosides and acyclonucleosides bearing a N-hydroxyureido group J.M.J. Tronchet, M. Zsély, M. Iznaden, F.A. Barbalat-Rey, M. Geoffroy and GA. Bernardinelli Carbohydrate letters, 2 , 1996, p101-108

An NQR study of inclusion compounds formed between small chlorine-containing molecules and bis(N-alkylimidazolidine-2-thione)Cu(I) halide complexes Y.-N. Zhao, S. Ramaprabhu and E.A.C. Lucken Zeitschrift für Naturforschung A, 51 , 1996, p677-685

NQR and Mössbauer spectroscopy E.A.C. Lucken, F. Grandjean and G.J. Long in "Physical methods in supramolecular chemistry" Pergamon, New York, 1996, p225-276

Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5 C. Daul, M. Frioud, O. Schafer and A. Selloni Chemical physics letters, 262 1-2 , 1996, p74-79

Methane concentration profiles in a lake with a permanently anoxic hypolimnion (Lake Lugano, Switzerland-Italy) R. Liu, A. Hofmann, F.O. Gülaçar, P.-Y. Favarger and J. Dominik Chemical Geology, 133 1-4 , 1996, p201-209

Isomerization versus hydrogen exchange reaction in the HNC <-> HCN conversion D. Talbi and Y. Ellinger Chemical physics letters, 263 3-4 , 1996, p385-392

Interstellar silicon-nitrogen chemistry. III. The spectral signatures of the H2SiN+ molecular ion O. Parisel, M. Hanus and Y. Ellinger Journal of chemical physics, 104 5 , 1996, p1979-1988

Interstellar silicon-nitrogen chemistry. 1, The microwave and the infrared signatures of the HSiN, HNSi, HSiNH?2, HNSiH2 and HSiNH+ species O. Parisel, M. Hanus and Y. Ellinger Chemical Physics, 212 2-3 , 1996, p331-351

First-principles molecular dynamics simulation of liquid Mg3Bi2 G.A. De Wijs, G. Pastore, A. Selloni and W. Van der Lugt Journal of Physics: Condensed Matter, 8 12 , 1996, p1879-1896

Electron affinity of hydrogen peroxide and the [H2,O2].- potential energy surface : a comparative DFT and ab initio study J. Hrusak, H. Friedrichs, H. Schwarz, H. Razafinjanahary and H. Chermette Journal of Physical Chemistry, 100 1 , 1996, p100-110

The electroaffinity of O2 by DFT and coupled MCSCF/perturbation approaches : a computational experiment O. Parisel, Y. Ellinger and C. Giessner-Prettre Chemical physics letters, 250 2 , 1996, p178-186

Density functional theory study of some structural and energetic properties of small lithium clusters G. Gardet, F.A. Rogemond and H. Chermette Journal of chemical physics, 105 22 , 1996, p9933-9947

Chlorine on Si(001)-(2 x 1) : bridge versus terminal bonding G.A. De Wijs and A. Selloni Physical Review Letters, 77 5 , 1996, p881-884

Ab-initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution T. Wesolowski, R.P. Muller and A. Warshel Journal of Physical Chemistry, 100 38 , 1996, p15444-15449

How much correlation can we expect to account for in density functional calculations ? Case studies of electrostatic properties of small molecules J. Weber, P. Jaber, P. Gulbinat and in "Strategies and Applications in Quantum Chemistry" (Y. Ellinger and M. Defranceschi, eds.), Kluwer, Dordrecht, 1996, p219

Second coordination shell water exchange rate and mechanism : experiments and modeling on hexaaquachromium (III) A. Bleuzen, F. Foglia, E. Furet, L. Helm, A.E. Merbach and J. Weber Journal of the American Chemical Society, 118 50 , 1996, p12777-12787

Accuracy of approximate kinetic energy functionals in the model of Kohn-Sham equations with constrained electron density : the FH···NCH complex as a test case T.A. Wesolowski, H. Chermette and J. Weber Journal of Chemical Physics, 105 20 , 1996, p9182-9190

Excited state properties of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 : A density functional study. F. Gilardoni, J. Weber, K. Bellafrouh, C. Daul and H.U. Güdel Journal of Chemical Physics, 104 19 , 1996, p7624-7632

Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting molecules T.A. Wesolowski and J. Weber Chemical Physics Letters, 248 1-2 , 1996, p71-76

Resonant and phonon-assisted excitation energy transfer in the R1 line of [Cr(ox)3]3- M.E. Von Arx, A. Hauser, H. Riesen, R. Pellaux and S. Decurtins Physical Review B, 54 22 , 1996, p15800-15807

Photophysical and photochemical properties of three-dimensional metal-tris-oxalate network structures. A. Hauser, M.E. Von Arx, R. Pellaux and S. Decurtins Molecular Crystals and Liquid Crystals, 286 , 1996, p225-230

Chiral three-dimensional supramolecular compounds: Homo and bimetallic oxalate and 1,2-dithiooxalate-bridged networks. A structural and photophysical study. S. Decurtins, H.W. Schmalle, R. Pellaux, P. Schneuwly and A. Hauser Inorganic Chemistry, 35 6 , 1996, p1451-1460

Intersystem Crossing Dynamics in the Iron(III) Spin-Crossover Compounds [Fe(acpa)2]PF6 and [Fe(Sal2tr)]PF6 S. Schenker, A. Hauser and R.M. Dyson Inorganic Chemistry, 35 16 , 1996, p4676-4682

The HS -> LS Relaxation under External Pressure in the Fe(II) Spin Crossover System [Zn1-xFex(ptz)6](BF4)2 (ptz = 1-propyltetrazole, x = 0.1) J. Jeftic and A. Hauser Chemical Physics Letters, 248 5-6 , 1996, p458-463

Interplay between the spin transition and the crystallographic phase transition in the Fe(II) spin-crossover system [Zn1-xFex(ptz)6](BF4)2 (x = 0.1, 1; ptz = 1-propyltetrazole) J. Jeftic, H. Romstedt and A. Hauser Journal of Physics and Chemistry of Solids, 57 11 , 1996, p1743-1750

The [Fe(etz)6](BF4)2 Spin-Crossover System - Part Two: Hysteresis in the LIESST Regime R. Hinek, H. Spiering, P. Gütlich and A. Hauser Chemistry - A European Journal, 2 11 , 1996, p1435-1439

The [Fe(etz)6](BF4)2 Spin-Crossover System - Part One: HS-LS Transition on Two Lattice Sites R. Hinek, H. Spiering, D. Schollmeyer, P. Gütlich and A. Hauser Chemistry - A European Journal, 2 11 , 1996, p1427-1434

Acid-catalysed backbone rearrangement of cholesta-6,8(14)-diene L. Rong-Ming, X.F.D. Chillier, P. Kamalaprija, U. Burger and F.O. Gülaçar Helvetica Chimica Acta, 79 4 , 1996, p989-998

A mass spectrometry and optical spectroscopy investigation of gas-phase ion formation in electrospray X.F.D. Chillier, A. Monnier, H. Bill, F.O. Gülaçar, A. Buchs, S.A. McLuckey and G.J. Van Berkel Rapid Communications in Mass Spectrometry, 10 3 , 1996, p299-304

Energetics of Exciplex Formation Using Picosecond Transient Thermal Phase Grating Spectroscopy E. Vauthey and A. Henseler Journal of Physical Chemistry, 100 1 , 1996, p170-175

Photoinduced Electron Transfer between Triethylamine and Aromatic Carbonyl Compounds: the Role of the Nature of the Lowest Triplet State P. Aspari, N. Ghoneim, E. Haselbach, M. Von Raumer, P. Suppan and E. Vauthey Journal of the Chemical Society. Faraday transactions, 92 10 , 1996, p1689-1691

Picosecond Polarization Grating Study of the Effect of Excess Excitation Energy on the Rotational Dynamics of Rhodamine 6G in Different Electronic States J.-C. Gumy and E. Vauthey Journal of Physical Chemistry, 100 21 , 1996, p8628-8632

Picosecond transient Grating Spectroscopy: the Nature of the Diffracted Spectrum C. Hoegemann, M. Pauchard and E. Vauthey Review of Scientific Instruments, 67 10 , 1996, p3449-3453

1,2-Bis[2,4,6-tri-tert-butylphenyl]phosphanediylmethyl]benzene, L : synthesis and structure of L, of the chelated complex [PdLCl2] and of a derived cyclometallated chiral complex A. Jouaiti, M. Geoffroy and G. Bernardinelli ChemComm, 3 , 1996, p437-438

9-substituted triptycene as a probe for the study of internal rotation around a C-PH bond in the solid state : a single crystal EPR study at variable temperature G. Ramakrishnan, A. Jouaiti, M. Geoffroy and G. Bernardinelli Journal of Physical Chemistry, 100 26 , 1996, p10861-10868

Jet spectra of aromatic molecules in hydrogen-bonded microsolvent clusters A.G. Taylor, T. Bürgi and S. Leutwyler in "Jet Spectroscopy and Molecular Dynamics" J. M. Hollas and D. Phillips, Blackie academic & professional, London, 1995

State-selective analysis of ground-state vibrational predissociation product of an aromatic van der Waals complex T. Droz, T. Bürgi and S. Leutwyler Berichte der Bunsengesellschaft für Physikalische Chemie, 99 , 1995, p429

An ab initio derived torsional potential energy surface for (H2O)3. Analytical representation and stationary points T. Bürgi, S. Graf, S. Leutwyler and W. Klopper Journal of Chemical Physics, 103 3 , 1995, p1077-8

Intermolecular vibrations of phenol·(H2O)3 and d1-phenol·(D2O)3 in the S0 and S1 states T. Bürgi, M. Schütz and S. Leutwyler Journal of Chemical Physics, 103 15 , 1995, p6350-12

Van der Waals binding energies and intermolecular vibrations of carbazole·R R=Ne, Ar, Kr, Xe) T. Droz, T. Bürgi and S. Leutwyler Journal of Chemical Physics, 103 10 , 1995, p4035

Binding energies of carbazole·S van der Waals complexes (S=N2, CO and CH4) T. Bürgi, T. Droz and S. Leutwyler Journal of Chemical Physics, 103 17 , 1995, p7228-12

Accurate hydrogen-bonding energies between 1-naphthol and water, methanol and ammonia T. Bürgi, T. Droz and S. Leutwyler Chemical Physics Letters, 246 3 , 1995, p291-299

3-dimensional model calculation of torsional levels of (H2O)3 and (D2O)3 D. Sabo, Z. Bacic, T. Bürgi and S. Leutwyler Chemical Physics Letters, 244 3-4 , 1995, p283-294

Functional Activity of a Biotinylated Human Neurokinin 1 Receptor Fusion Expressed in the Semliki Forest Virus System K. Lundstrom, A. Vargas and B. Allet Biochemical and Biophysical Research Communications, 208 1 , 1995, p260-266

Optical centers related to silver in Ag+ -doped strontium fluoride crystals P. Boutinaud and H. Bill Journal of Physics and Chemistry of Solids, 57 1 , 1995, p55-64

Complete Active Space Configuration Interaction calculations with optimized orbitals: application to Li2 S. Evangelisti, G.L. Bendazzoli and L. Gagliardi International Journal of Quantum Chemistry, 55 3 , 1995, p277-280

Solvation Free Energies of Amides and Amines: Disagreement between Free Energy Calculations and Experiment and P.A. Kollman Journal of the American Chemical Society, 117 22 , 1995, p6057-6063

Reconstructions and phase transitions at semiconductor surfaces: Ge(111) A. Selloni, N. Takeuchi and E. Tosatti Surface Science, 331-333 2 , 1995, p995-1001

X-ray Absorption Near-Edge Structures of Chloroferrates [FeIICl4]2-, [FeIIICl4]-, and [FeIIICl6]3-: Experimental and MS-LSD Computational Studies C. Mehadji, H. Chermette, C. Cartier and M. Verdaguer Journal of Physical Chemistry, 99 15 , 1995, p5568-5574

Thermally stimulated depolarization current of monovalent copper ions in calcium fluoride L. Oliveira, O.R. Nascimento, M. Siu Li, C. Pedrini and H. Bill Radiation effects and defects in solids, 135 1-4 , 1995, p121-123

Teaching computational chemistry using computers J. Weber and Chimia, 49 3 , 1995, p77-83

Synthesis of 3-aza-8-oxabicyclo[3.3.0]octane and 3-aza-9-oxabicyclo[4.3.0]nonane derivatives from D-glucose via retro-cope eliminations J.M.J. Tronchet, M. Zsély, R.N. Yazji, F.A. Barbalat-Rey and M. Geoffroy Carbohydrate letters, 1 , 1995, p343-348

Structure and Stability of Zeolite Offretite under Si4+/(Al3+, M+) Substitution (M = Na, K): A First Principles Molecular Dynamics Study L. Campana, A. Selloni, J. Weber and A. Goursot Journal of Physical Chemistry, 99 44 , 1995, p16351-16356

Spin-labelled glycolipid analogues : D-glucose series J.M.J. Tronchet, M. Zsély and M. Geoffroy Carbohydrate Research, 275 2 , 1995, p245-258

Spin labelled C-glycoside analogs : derivatives of 1,4-anhydro-4-deoxy-2,3-O-cyclopentylidene-1,4-N-hydroxyimino-DL-erythrofuranose J.M.J. Tronchet, M. Balkadjian, G. Zosimo-Landolfo, F.A. Barbalat-Rey, P. Lichtle, A. Ricca, I. Komaromi, GA. Bernardinelli and M. Geoffroy Journal of Carbohydrate Chemistry, 14 1 , 1995, p17-34

Samarium doped alkaline earth halide thin films as spectrally selective materials for hole burning ? A. Monnier, M. Schnieper, R. Jaaniso and H. Bill Radiation effects and defects in solids, 135 1-4 , 1995, p253-256

Quantum chemistry and drug design H.U. Suter, D.M. Maric, J. Weber and C. Thomson Chimia, 49 5 , 1995, p125-125

Oxidation of a tricoordinated Cu-I complex to a tetracoordinated Cu-II species : a single-crystal EPR study C. Palivan, T.A. Berclaz, M. Geoffroy, S. Ramaprabhu and GA. Bernardinelli Journal of the Chemical Society. Faraday transactions, 91 14 , 1995, p2155-2160

Modeling of N2 and O2 adsorption in zeolites I. Papai, A. Goursot, F.A. Fajula, D. Plee and J. Weber Journal of Physical Chemistry, 99 34 , 1995, p12925-12932

Gradient-corrected exchange potential with the correct asymptotic behavior and the corresponding exchange-energy functional obtained from the virial theorem A. Lembarki, F. Rogemond and H. Chermette Physical Review A, 52 5 , 1995, p3704-3710

Crystallochemical and optical study of mixed alkaline earth-samarium fluorohalides of the lead fluorine chloride type F. Kubel, H. Hagemann and H. Bill Materials Research Bulletin, 30 4 , 1995, p405-412

Computation of oscillator strengths from Kohn-Sham wave functions : the example of small lithium clusters G. Gardet, F.A. Rogemond and H. Chermette Theoretica Chimica Acta, 91 3-4 , 1995, p249-266

The benzodiphosphaalkene ligand and its Pd-II and Pt-II complexes : their synthesis, structure and an ESR study of their reduction products A. Jouaiti, M. Geoffroy, G. Terron and GA. Bernardinelli Journal of the American Chemical Society, 117 8 , 1995, p2251-2258

Band structure of solids from clusters SCF potentials S. Nour and H. Chermette International journal of quantum chemistry, 53 1 , 1995, p83-91

Ag+ center in alkaline-earth fluorides : new UV solid state lasers ? P. Boutinaud, A. Monnier and H. Bill Radiation effects and defects in solids, 136 1-4 , 1995, p69-72

Radical reactions in a single crystal of phosphaalkene: EPR and ab initio calculations of phosphoniumyl radical cations S.N. Bhat, T. Berclaz, M. Geoffroy and A. Jouaiti Journal of Physical Chemistry, 99 43 , 1995, p15864-15869

Anhydrous Form of Carnidazole, C8H12N4O3S G. Bernardinelli, T. Berclaz, M. Geoffroy and N. Rajalakshmi Acta Crystallographica C, 51 7 , 1995, p1390-1392

High-temperature spectral hole burning on Sm-doped single crystal materials of PbFCl family R. Jaaniso and H. Bill Journal of Luminescence, 64 1-6 , 1995, p173-179

63Cu NQR spectra of dicoordinated Cu(I) cations with imidazole and pyrazole ligands F. Khajenhouri, S. Motallebi and E.A.C. Lucken Journal of Molecular Structure, 345 1-3 , 1995, p277-281

Enantioselective hydrogenation of α -ketoesters : a molecular view on the enantio-differentiation A. Baiker, T. Mallat, B. Minder, O. Schwalm, K.E. Simons and J. Weber in "Chiral Reactions in Heterogeneous Catalysis" ( G. Jannes and V. Dubois eds.), Plenum, New York, 1995, p95

Comparison of the performance of various gradient corrected exchange and correlation functionals in density functional theory. Case studies of CO and N2O molecules. H. Chermette, A. Lembarki, P. Gulbinat and J. Weber International Journal of Quantum Chemistry, 56 6 , 1995, p753-762

Intersystem Crossing in Iron(II) Coordination Compounds: A Model Process between Classical and Quantum Mechanical Behaviour. A. Hauser Comments on Inorganic Chemistry, 17 1 , 1995, p17-40

Potential of cutin hydroxyacids as palaeoenvironmental molecular indicators O. Blum, S. Dong, A. Buchs and F.O. Gülaçar in "Organic Geochemistry: Developments and applications to energy, climate, environment and human history. Selected papers from the 17th Int. Meet. Org. Geochemistry, San Sebastian, 1995." (J.O. Grimalt & C. Dorronsoro, eds.), A.I.O.G.A., San Sebastian, 1995, p875-877

Picosecond Transient Thermal Phase Grating Study of a Photoinduced Electron Transfer Reaction in Solution E. Vauthey and A. Henseler Journal of Physical Chemistry, 99 21 , 1995, p8652-8660

Isomerisation Dynamics of a Thiacarbocyanine Dye in Different Electronic States and in Different Classes of Solvents E. Vauthey Chemical Physics, 196 3 , 1995, p569-582

Determination of the Free Ion Yield in Photoinduced Electron Transfer Processes using Transient Thermal Phase Grating Spectroscopy A. Henseler and E. Vauthey Journal of Photochemistry and Photobiology A: Chemistry, 91 1 , 1995, p7-12

Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones C.W. Jefford, G. Bernardinelli, M.C. Josso, and J. Weber Journal of Molecular Structure: THEOCHEM, 337 1 , 1995, p31-37

The shape of the ground and lowest two excited states of H2NO A. Ricca, J. Weber, M. Hanus and Y. Ellinger Journal of Chemical Physics, 103 1 , 1995, p274-280

Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3- (X=Cl,Br) K. Bellafrouh, C. Daul, H.U. Güdel, F.A. Gilardoni and J. Weber Theoretica Chimica Acta, 91 3-4 , 1995, p215-224

Density functional calculations of the structures and bond energies of Cr(CO)6 and (η6-C6H6)Cr(CO)2(CX) (X=O,S) complexes E. Furet and J. Weber Theoretica Chimica Acta, 91 3-4 , 1995, p157-167

A theoretical investigation of the enantioselective hydrogenation mechanism of alpha-ketoesters O. Schwalm, J. Weber, B. Minder and A. Baiker Journal of Molecular Structure: THEOCHEM, 330 1-3 , 1995, p353-357

Application of a modified EHMO-ASED formalism to the determination of the structural parameters of organometallics F. Savary, E. Furet and J. Weber Journal of Molecular Structure: THEOCHEM, 330 1-3 , 1995, p191-195

High-temperature spectral hole burning on Samarium(II) in single crystals of the lead fluorohalide structure family and thin films of calcium fluoride H. Bill, R. Jaaniso, H. Hagemann, D. Lovy, A. Monnier and M. Schnieper Optical Engineering, 34 8 , 1995, p2333-2338

ENDOR and transferred hyperfine interaction of impurity rare-earth ions with nearest diamagnetic ions in crystals M.L. Falin, M.V. Eremin, H. Bill and D. Lovy Applied Magnetic Resonance, 9 3 , 1995, p329-354

Silver impurities in cubic metal fluorides : Jahn-Teller effects in the 4d95s1 and 4d9 multiplets P. Boutinaud, A. Monnier, D. Lovy and H. Bill Proceedings of the Estonian Academy of Sciences. Physics. Mathematics, 44 , 1995, p199-204

Raman Optical Activity of (β)-citronellene H. Hagemann, A. Lucken, D. Lovy and H. Bill in "Proc. XIV th Conference on Raman Spectroscopy" Eds. N.T. Yu, X.Y. Ku, J. Wiley and sons, Singapore, 14 , 1994, p1072-1073

Low- and high-temperature phases of a Pb monolayer on Ge(111) from ab initio molecular dynamics F. Ancilotto, A. Selloni and R. Car Physical Review B, 50 20 , 1994, p15158-15165

Absorption and luminescence spectroscopy of ferrate (VI) doped into crystals of K2MO4 (M = S, Se, Cr, Mo) T.C. Brunold, A. Hauser and H.U. Güdel Journal of Luminescence, 59 5 , 1994, p321-332

O-H torsional vibrations in the S0 and S1 states of catechol T. Bürgi and S. Leutwyler Journal of Chemical Physics, 101 10 , 1994, p8418-12

Ground state binding energy and vibrations of the carbazole·Ar van der Waals complex by pump/dump-R2PI measurements T. Bürgi, T. Droz and S. Leutwyler Chemical Physics Letters, 225 4-6 , 1994, p351-358

Structures, dynamics and vibrations of cyclic (H2O)3 and its phenyl and naphthyl derivatives S. Leutwyler, T. Bürgi, M. Schütz and A. Taylor Faraday Discussions, 97 97 , 1994, p285-297

Cooperative effects in the [Fe(mtz)6](BF4)2 spin-crossover system: fine tuning the energy gap R. Hinek, P. Gutlich and A. Hauser Inorganic Chemistry, 33 3 , 1994, p567-572

Kinetic Studies on the Photochemically Activated Solvation of[(η6-arene1)Ru(η6-arene2)]2+ Sandwich Compounds T. Karlen, A. Hauser and A. Ludi Inorganic Chemistry, 33 10 , 1994, p2213-2218

Redox behavior of the iron-sulfur cluster [Fe4Cp4S5][PF6]2 in protic organic solvents and aqueous micellar solutions L.A.M. Lawson Daku and J. Jordanov Inorganica Chimica Acta, 226 1-2 , 1994, p341-344

Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes G.L. Bendazzoli, S. Evangelisti and L. Gagliardi International Journal of Quantum Chemistry, 51 1 , 1994, p13-25

Full configuration interaction calculations on Be2 S. Evangelisti, G.L. Bendazzoli and L. Gagliardi Chemical Physics, 185 1 , 1994, p47-56

A polymeric two-dimensional mixed-metal network. Crystal structure and magnetic properties of {[P(Ph)4][MnCr(ox)3]}n S. Decurtins, H.W. Schmalle, H.R. Oswald, A. Linden, J. Ensling, P. Gütlich and A. Hauser Inorganica Chimica Acta, 216 1-2 , 1994, p65-73

Radical intermediates in radiation chemistry of As, Sb and Bi compounds M. Geoffroy and T Berclaz in "Chem. Org. Arsenic, Antimony Bismuth Compd." Patai, Saul. (Wiley, Chichester), 1994, p511-525

Chemical reactivity and molecular shape interactions J. Weber, D. Stussi and in "New data challenges in our information age" CODATA, Ann Arbor, 1994

The challenge of visualizing microscopic molecular worlds in chemical education J. Weber, A. Deloff, O. Schwalm, and P. Flükiger in "University education uses of visualization in scientific computing" North-Holland, Amsterdam, 1994, p9-24

Tocopheryl esters from Nymphea alba and Nuphar luteum G. Klink, A. Buchs and F.O. Gülaçar Phytochemistry, 36 3 , 1994, p813-814

Supercritical fluid extraction of fatty acids and sterols from plant tissues and sediments G. Klink, A. Buchs and F.O. Gülaçar Organic Geochemistry, 21 5 , 1994, p437-441

Characterization of chlorins within a natural chlorin mixture using electrospray/ion trap mass spectrometry X.F.D. Chillier, G.J. Van Berkel, F.O. Gülaçar and A. Buchs Organic Mass Spectrometry, 29 11 , 1994, p672-678

Low-Temperature Tunneling in the Spin-State Relaxation Dynamics of Iron(III) Spin-Crossover Compounds S. Schenker and A. Hauser Journal of the American Chemical Society, 116 12 , 1994, p5497-5498

Visualization in computational chemistry J. Weber, A.A Deloff and P. Flükiger SPEEDUP, 8 1 , 1994, p63-70

Structures and librational motions of p-dichlorobenzene in Werner clathrates L. Pang, M.A. Whitehead, G. Bernardinelli and E.A.C. Lucken Journal of Chemical Crystallography, 24 3 , 1994, p203-210

Spectroscopic studies of the fd ultraviolet transitions of Pr3+ in alkaline earth fluorides C. Pédrini, D. Bouttet, C. Dujardin, B. Moine and H. Bill Chemical physics letters, 220 6 , 1994, p433-436

Radical reactions in an X-irradiated phosphaalkene : a single-crystal ESR study S.N. Bhat, T.A. Berclaz, A. Jouaiti and M. Geoffroy Helvetica chimica acta, 77 1 , 1994, p372-382

Radical intermediates and antioxidants : an ESR study of radicals formed on carnosic acid in the presence of oxidized lipids M. Geoffroy, P. Lambelet and P. Richert Free Radical Research, 21 4 , 1994, p247-258

Obtaining a gradient-corrected kinetic-energy functional from the Perdew-Wang exchange functional A. Lembarki and H. Chermette Physical Review A, 50 6 , 1994, p5328-5331

NQR studies of polyhalocuprate(I) anions S. Ramaprabhu, R. Ferretti, E.A.C. Lucken and GA. Bernardinelli Inorganica Chimica Acta, 227 1 , 1994, p153-157

N-alkylimidazolidine-2-thione dihalogenocuprate anions : preparation, structure and nuclear quadrupole resonance spectra S. Ramaprabhu, N. Amstutz, E.A.C. Lucken and GA. Bernardinelli Journal of Chemical Research, Synopses, 1994, p368-369

Mono- and bi-dentate phosphaalkene ligands : structures of their copper(I) chloride complexes A. Jouaiti, M. Geoffroy and GA. Bernardinelli Dalton Transactions, 11 , 1994, p1685-1688

Inhomogeneous broadening of optical spectra in mixed crystals : basic model and its application to Sm2 in SrFClxBr1-x R. Jaaniso, H. Hagemann and H. Bill Journal of chemical physics, 101 12 , 1994, p10323-10337

First-principles molecular-dynamics simulation of liquid Li12Si7 G.A. De Wijs, G. Pastore, A. Selloni and W. Van der Lugt Physical Review B, 48 18 , 1994, p13459-13468

Fast ionic diffusion in Li2S investigated by quasielastic neutron scattering F. Altorfer, W. Bührer, I. Anderson, O. Schärpf, H. Bill and P.L. Carron Journal of Physics: Condensed Matter, 6 14 , 1994, p9937-9947

Density functional calculations on model clusters of zeolite-ß I. Papai, A. Goursot, F.A. Fajula and J. Weber Journal of Physical Chemistry, 98 17 , 1994, p4654-4659

Analysis and assignment of the optical absorption transitions in CuCl2 with Gaussian density functional calculations F.A. Rogemond, H. Chermette and D.R. Salahub Chemical physics letters, 219 3-4 , 1994, p228-236

Silver-doped alkaline earth fluorides: Crystal growth and physico-chemical processes studied by optical spectroscopy and EPR A. Monnier, P. Boutinaud and H. Bill Journal of Physics and Chemistry of Solids, 55 7 , 1994, p559-573

Luminescence mechanisms of Ag+ cubic centres in strontium fluoride crystals P. Boutinaud, A. Monnier and H Bill Journal of Physics: Condensed Matter, 6 42 , 1994, p8931-8947

The Nuclear Quadrupole Resonance of the 63,65Cu nuclei in Copper(I) complexes E.A.C. Lucken Zeitschrift für Naturforschung, Special Issue of the XII International Symposium on NQR, Zurich, July 19-23, 49a , 1994, p155-166

Free Energy Perturbation Calculations of Solvation Free Energy Using Frozen Density Functional Approach. T.A. Wesolowski and A. Warshel Journal of Physical Chemistry, 98 20 , 1994, p5183-5187

Thermal and Optical Switching of Iron(II) Complexes P. Gütlich, A. Hauser and H. Spiering Angewandte Chemie International Edition, 33 20 , 1994, p2024-2054

Spincrossover und LIESST: thermisch und optisch schaltbare Eisen(II)-Komplexmoleküle P. Gütlich, A. Hauser and H. Spiering Angewandte Chemie, 106 20 , 1994, p2109-2141

Spectral Hole-Burning and Stark Effect: Frequency Dependence of the Induced Dipole Moment of a Squaraine Dye in Polymers E. Vauthey, J. Voss, C. De Caro, A. Renn and U.P. Wild Chemical Physics, 184 , 1994, p347-356

The Marcus Inverted Region: Role of the Nature of the Donor-Acceptor Pair and Free Ion Yields D. Burget, P. Jacques, E. Vauthey, P. Suppan and E. Haselbach Journal of the Chemical Society. Faraday transactions, 90 17 , 1994, p2481

Picosecond Transient Grating Spectroscopy: An Application of Holography for Investigating Ultrafast Photoinduced Processes E. Vauthey, Y. Pariat and A. Henseler Chimia, 48 9 , 1994, p397-400

Picosecond Transient Grating Study of the Rotational Diffusion of a Ruthenium Complex in Solution A. Henseler and E. Vauthey Chemical Physics Letters, 228 1-3 , 1994, p66-72

Time Resolved Resonance Raman Study of the Rate of Separation of a Geminate Ion Pair into Free Ions in a Medium Polarity Solvent E. Vauthey, A.W. Parker, B. Nohova and D. Phillips Journal of the American Chemical Society, 116 20 , 1994, p9182-9186

Quantum chemical investigation of the structure and reactivity of indole derivatives of tricarbonylchromium(0) E. Furet, F.A. Savary, J. Weber and E.P. Kündig Helvetica Chimica Acta, 77 8 , 1994, p2117-2124

Computational studies of the structures and properties of potential anti-malarial compounds based on the 1,2,4-trioxane ring structure : I. Artemisinin-like molecules G. Bernardinelli, C.W. Jefford, D. Maric, C. Thomson and J. Weber International Journal of Quantum Chemistry. Quantum Biology Symposium, 52 S21 , 1994, p117-131

Theoretical investigation of the enantioselective hydrogenation of a-ketoesters over Pt/Alumina modified with cinchonidine O. Schwalm, J. Weber, B. Minder and A. Baiker International Journal of Quantum Chemistry, 52 1 , 1994, p191-197

First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite L. Campana, A. Selloni, J. Weber, A. Pasquarello, I. Papai and A. Goursot Chemical Physics Letters, 226 3-4 , 1994, p245-250

Enantioselective hydrogenation of a-ketoesters over Pt/alumina modified with cinchonidine : theoretical investigation of the substrate-modifier interaction O. Schwalm, B. Minder, J. Weber and A. Baiker Catalysis Letters, 23 3-4 , 1994, p271-279

Thermolysis and chemiluminescence of monocyclic 1,2,4-trioxan-5-ones C.W. Jefford, M.C. Josso, M. Da Graça H. Vicente, H. Hagemann, D. Lovy and H. Bill Helvetica Chimica Acta, 77 7 , 1994, p1851-1860

Intermolecular bonding and vibrations of phenol·H2O (D2O) M. Schütz, T. Bürgi, S. Leutwyler and T. Fischer Journal of Chemical Physics, 98 5 , 1993, p3763-14

Intermolecular bonding and vibrations of 2-naphthol·H2O (D2O) M. Schütz, T. Bürgi, S. Leutwyler and T. Fischer Journal of Chemical Physics, 99 3 , 1993, p1469-13

Fluxionality and low-lying transition structures of the water trimer M. Schütz, T. Bürgi, S. Leutwyler and H.B. Bürgi Journal of Chemical Physics, 99 7 , 1993, p5228-11

Evidence for strong mixing between the LC and MLCT excited states in bis(2-phenylpyridinato-C2,N')(2,2'-bipyridine)iridium(III) M.G. Colombo, A. Hauser and H.U. Guedel Inorganic Chemistry, 32 14 , 1993, p3088-3092

Cooperative Formation of Inorganic-Organic Interfaces in the Synthesis of Silicate Mesostructures A. Monnier, F. Schüth, Q. Huo, D. Kumar, D. Margolese, R.S. Maxwell, G.D. Stucky, M. Krishnamurty, P. Petroff, A. Firouzi, M. Janicke and B.F. Chmelka Science, 261 5126 , 1993, p1299-1303

The Jahn-Teller systems Ag2+ and Ca2+ in RbCdF3. An EPR investigation E. Minner and H. Bill in "Proc. XIIth Int. Conf. on Defects in Insulating Materials" G. Kanert, J.M. Spaeth, 1993, p571-579

Cu+ Luminescent centers in CaF2 C. Pedrini, B. Moine and H. Bill in "Proc. XIIth Int. Conf. on Defects in Insulating Materials" G. Kanert, J.M. Spaeth, 1993, p593-595

Two-photon Spectroscopy of Sm2+ in SrF2: Polarization dependances of 7F0 – 5DJ Transition J.C. Gâcon, G.W. Burdick, B. Moine and H. Bill in "Proc. XIIth Int. Conf. on Defects in Insulating Materials" G. Kanert, J.M. Spaeth, 1993, p1306-1308

Inhomogeneous broadening and spectral hole burning in SryBa1-yFClxBr1-x R. Jaaniso, H. Hagemann and H. Bill Technical Digest Opt. Soc. America, 1993

Microwave Spectra of Benzotriazole and Pyrimidinotriazole B. Velino, E. Cane, L. Gagliardi, A. Trombetti and W Caminati Journal of Molecular Spectroscopy, 161 1 , 1993, p136-148

Computer-aided design of organometallic compounds : a semi-empirical approach of their structure and reactivity J. Weber, F.A. Savary, D. Stussi and in "Computers and applied chemistry" Science Press, Beijing, 1993, p36-43

Four-wave-mixing in the Fe (II) spin-crossover system [Zn1-xFex(ptz)6](BF4)2 (ptz = 1-propyltetrazole) A. Hauser Chemical Physics Letters, 202 1-2 , 1993, p173-178

Exchange interactions in mixed Yb3+-Cr3+ and Yb3+-Ho3+ dimers: An inelastic-neutron-scattering investigation of Cs3Yb1.8Cr0.2Br9 and Cs3Yb1.8Ho0.2Br9 M.A. Aebersold, H.U. Güdel, A. Hauser, A. Furrer, H. Blank and R. Kahn Physical Review B, 48 , 1993, p12723-12731

7F0 → 5DJ two-photon-absorption transitions of Sm2+ in SrF2 J.C. Gâcon, G.W. Burdick, B. Moine and H. Bill Physical Review B, 47 18 , 1993, p11712-11716

Spin labeled nucleoside analogues : 4'-hydroxymorpholin-2'-ylpurines and pyrimidines J.M.J. Tronchet, M. Zsély, D. Cabrini, C. Jorand, F.A. Barbalat-Rey, I. Komaromi, A. Ricca and M. Geoffroy Nucleosides, Nucleotides and Nucleic Acids, 12 6 , 1993, p615-629

Radicals containing both a phosphoranylidene and a ketone group : an electron paramagnetic resonance/electron nuclear double resonance study of their structure and ab initio investigations on the captodative effect M. Geoffroy, G. Rao, Z. Tancic and GA. Bernardinelli Journal of the Chemical Society. Faraday transactions, 89 14 , 1993, p2391-2396

35Cl nuclear quadrupole resonance and crystal structures of small guest molecules in tris(2,4-pentanedionate)M(III) inclusion compounds L. Pang, M.A. Whitehead and E.A.C. Lucken Inorganica Chimica Acta, 203 2 , 1993, p239-247

Optical detection of Sm2+ nuclear quadrupole resonances in SrFCl and BaFCl R. Jaaniso and H. Bill Journal of Physics: Condensed Matter, 5 32 , 1993, p5921-5928

A novel sedimentary lacustrine chlorin : characterisation and geochemical signifiance X.F.D. Chillier, F.O. Gülaçar and A. Buchs Chemosphere, 27 11 , 1993, p2103-2110

Formation of Pt(III) complexes in irradiated potassium tetranitroplatinate(II) : a single crystal ESR study M. Wermeille, M. Geoffroy, P. Arrizabalaga and GA. Bernardinelli Inorganica Chimica Acta, 211 1 , 1993, p81-88

First principles calculations of the cleaved and annealed Ge(111) surfaces N. Takeuchi, A. Selloni and E. Tosatti Surface Science, 287/288 , 1993, p303-307

Derivatives of 3-deoxy-3-(N-hydroxyamino)-D-ribose J.M.J. Tronchet, F. De Villedon de Naide, A. Ricca, I. Komaromi, F.A. Barbalat-Rey and M. Geoffroy Journal of Carbohydrate Chemistry, 12 4-5 , 1993, p537-556

Crystallochemical study of mixed strontium-barium fluorohalides H. Hagemann, F. Kubel and H. Bill Materials Research Bulletin, 28 4 , 1993, p353-362

ß phase of Pb on Ge(111) : the competing roles of electronic bonding and thermal fluctuations F. Ancilotto, A. Selloni and R. Car Physical review letters, 71 22 , 1993, p3685-3688

Ab initio molecular dynamics study of liquid Li12Si7 G.A. De Wijs, G. Pastore, A. Selloni and W. Van der Lugt Journal of Non-Crystalline Solids, 156-158 2 , 1993, p961-964

3,3',5,5' tetra(phosphaalkene) biphenyl : synthesis of a novel bicyclometalating bridging ligand and structure of its dipalladium complex A. Jouaiti, M. Geoffroy and GA. Bernardinelli Tetrahedron Letters, 34 21 , 1993, p3413-3416

A Theoretical Study of the Vibrational Dependence of the Nuclear Quadrupole Coupling Constants of some Diatomic Molecules E.A.C. Lucken Zeitschrift für Naturforschung, Special Issue of the XII International Symposium on NQR, Zurich, July 19-23, 49a , 1993, p133-136

Frozen Density Functional Approach for ab-initio Calculations of Solvated Molecules T.A. Wesolowski and A. Warshel Journal of Physical Chemistry, 97 30 , 1993, p8050-8053

Stark effect and Spectral Hole-Burning: Solvation of Organic Dyes in Polymers E. Vauthey, K. Holliday, C. Wei, A. Renn and U.P. Wild Chemical Physics, 171 , 1993, p253-263

Spectral Hole Burning and Holography in an Y2SiO5:Pr3+ Crystal K. Holliday, M. Croci, E. Vauthey and U.P. Wild Physical Review B, 47 22 , 1993, p14741-14752

The Reliability of Free Ion Yield in Photoinduced Electron Transfer Reactions. The Model System 9,10-Dicyanoanthracene/Biphenyl in acetonitrile E. Vauthey, D. Pilloud, E. Haselbach, P. Suppan and P. Jacques Chemical Physics Letters, 215 1-3 , 1993, p264-268

Spectral Hole Burning Study of Squaraine Dyes in Polymer Films E. Vauthey, J. Voss, C. De Caro, A. Renn and U.P. Wild Journal of Luminescence, 56 , 1993, p61-69

Picosecond Transient Grating Study of The Reorientation Dynamics of Nile Red in different classes of solvents E. Vauthey Chemical Physics Letters, 216 3-6 , 1993, p530-536

Molecular Conformation and Excited-State Dipole Moments of Di- and Tetramethylaminobenzonitrile (DMABN and TMABN) W. Rettig, D. Braun, P. Suppan, E. Vauthey, K. Rotkiewicz, R. Luboradzki and K. Suwinska Journal of Physical Chemistry, 97 51 , 1993, p13500-13507

Ab initio and semiempirical investigations of the complexation of methyl pyruvate by ammonia and the ammonium cation O. Schwalm, J. Weber, J. Margitfalvi and A. Baiker Journal of Molecular Structure, 297 , 1993, p285-293

Geometry optimization of organometallic compounds using a modified extended-Hückel formalism F. Savary, J. Weber and G. Calzaferri Journal of Physical Chemistry, 97 15 , 1993, p3722-3727

A density functional investigation of the ground- and excited-state properties of ruthenocene C. Daul, H.U. Güdel and J. Weber Journal of Chemical Physics, 98 5 , 1993, p4023-4029

Chirality and spin density : ab initio and density functional approaches P. Flükiger, J. Weber, R. Chiarelli, A. Rassat and Y. Ellinger International Journal of Quantum Chemistry, 45 6 , 1993, p649-663

Theoretical investigation of the electronic structure of the mixed-sandwich complex (h5-cyclopentadienyl)(h6-benzene)iron and its cation A. Le Beuze, R. Lissillour and J. Weber Organometallics, 12 1 , 1993, p47-55

Electron paramagnetic resonance and relaxation study of copper (II) and silver (II) in CsCdF3 single crystals E. Minner, D. Lovy and H. Bill Journal of Chemical Physics, 99 9 , 1993, p6378-6383

Structures and vibrations of phenol·H2O and d-phenol·D2O based on ab initio calculations M. Schütz, T. Bürgi and S. Leutwyler Journal of Molecular Structure: THEOCHEM, 276 , 1992, p117-132

Novel triterpene-derived hydrocarbons of the arborane/fernane series in sediments: Part II V. Hauke, R. Graff, P. Wehrung, J.M. Trendel, P. Albrecht, A. Riva, G. Hopfgartner, F.O. Gülaçar, A. Buchs and P.A. Eakin Geochimica et Cosmochimica Acta, 56 9 , 1992, p3595-3602

Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach N. Vaidehi, T.A. Wesolowski and A. Warshel Journal of Chemical Physics, 97 6 , 1992, p4264-4271

Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1x1 surface A. Vittadini, A. Selloni, R. Car and M. Casarin Physical review B, 46 7 , 1992, p4348-4351

Synthesis, structure and ligand-centred reduction of an orthometallated complex of palladium containing two phosphaalkene groups A. Jouaiti, M. Geoffroy, G. Terron and GA. Bernardinelli ChemComm, 2 , 1992, p155-156

Synthesis of new chelating agents : association of a phosphaalkene moiety with a pyridine A. Jouaiti, M. Geoffroy and GA. Bernardinelli Tetrahedron Letters, 33 35 , 1992, p5071-5074

Structure, electronic properties and defects of amorphous gallium arsenide E. Fois, A. Selloni, G. Pastore, Q.M. Zhang and R. Car Physical review B, 45 23 , 1992, p13378-13382

Structure and energetics of hydrogen clusters : structure of H1+1 and H1+3 : vibrational frequencies and infrared intensities of the H2+n+1 clusters (n=2-6) M. Farizon, H. Chermette and B. Farizon-Mazuy Journal of chemical physics, 96 2 , 1992, p1325-1332

Spin-labelled sulfur containing neoglycolipids J.M.J. Tronchet, M. Zsély, A. Ricca, F. Barbalat-Rey and M. Geoffroy Biochimie, 74 1 , 1992, p57-62

Radiation damage in carnidazole : a single crystal EPR study T.A. Berclaz, GA. Bernardinelli, M. Geoffroy and N. Rajalakshmi Chimia, 46 4 , 1992, p130-132

20 years of the MS-Xalpha method H. Chermette New Journal of Chemistry, 16 12 , 1992, p1081-1088

Phosphaalkene radical anions : electrochemical generation, ab initio predictions, and ESR study M. Geoffroy, A. Jouaiti, G. Terron, M. Cattani-Lorente and Y. Ellinger Journal of Physical Chemistry, 96 21 , 1992, p8241-8245

One-and two-photon spectroscopy of monovalent copper ions in calcium fluoride C. Pedrini, B. Moine and H. Bill Journal of Physics: Condensed Matter, 4 10 , 1992, p1615-1622

Nuclear quadrupole resonance and crystallographic studies of three-co-ordinated copper(I) cations with alkylpyridine ligands A. Habiyakare, E.A.C. Lucken and GA. Bernardinelli Dalton Transactions, 17 , 1992, p2591-2599

NQR studies of inclusion compounds E.A.C. Lucken in "Spectroscopic and computational studies of supramolecular systems" ed. by J.E.D. Davies. Dordrecht, 1992, p61-82

An NQR and calorimetric study of a phase transition in tetrakis(?-phenylethylamine)-bis(isothiocyanato)nickel(II)/ortho-dichlorobenzene clathrate L. Pang, E.A.C. Lucken and P. Tissot Zeitschrift für Naturforschung A, 47 1-2 , 1992, p251-253

A new source for 4-methyl sterols in freshwater sediments : Utricularia neglecta L. (Lentibulariaceae) G. Klink, F. Dreier, A. Buchs and F.O. Gülaçar Organic geochemistry, 18 6 , 1992, p757-763

Molecular graphics and chemistry J. Weber, P. Flükiger and Educational media international, 29 4 , 1992, p247-253

Members of the PbFCl-type family : possible candidates for room-temperature photochemical hole burning R. Jaaniso, H. Hagemann, F. Kubel and H. Bill Chimia, 46 4 , 1992, p133-137

Low-frequency vibrations of triptycene A. Furlan, T. Fischer, P. Flükiger, H.U. Güdel, S. Leutwyler, H.P. Lüthi, M.J. Riley and J. Weber Journal of Physical Chemistry, 96 26 , 1992, p10713-10719

Lithium diffusion in the superionic conductor Li2S F. Altorfer, W. Bührer, I. Anderson, O. Schärpf, H. Bill, P.L. Carron and H.G. Smith Physica B: Condensed Matter, 180-181 2 , 1992, p795-797

Hydrogen-induced dereconstruction of Si(111)2x1 from first-principles molecular dynamics F. Ancilotto and A. Selloni Physical review letters, 68 17 , 1992, p2640-2643

An EPR and ab initio study of a phosphaalkene radical anion and comparison with other phosphorus-containing radical ions M. Geoffroy, G. Terron, A. Jouaiti, P. Tordo and Y. Ellinger Bulletin of Magnetic Resonance, 14 1-4 , 1992, p229-233

Do we know the true structure of Ge(111)c(2x8) ? N. Takeuchi, A. Selloni and E. Tosatti Physical review letters, 69 4 , 1992, p648-651

Development and applications of an extended-Hückel-based reactivity index for organometallic complexes J. Weber, D. Stussi, P. Flükiger, and E.P. Kündig Comments on inorganic chemistry, 14 1 , 1992, p27-62

Cooperative Effects on the HS -> LS Relaxation in the [Fe(ptz)6](BF4)2 Spin-Crossover System A. Hauser Chemical Physics Letters, 192 1 , 1992, p65-70

Detection of Specifically Oriented Impurities in an Amorphous Host Through Interference between Holograms Stored as Spectral Holes K. Holliday, E. Vauthey, M. Croci, A. Renn and U.P. Wild Journal of the Optical Society of America B, 9 6 , 1992, p982-986

Time-Resolved Resonance Raman Studies of Triplet Geminate Ion Pair E. Vauthey, D. Phillips and A.W. Parker Journal of Physical Chemistry, 96 18 , 1992, p7356-7360

Structure-activity relationship between the 3D distribution of the electrophilicity of sugar derivatives and their cytotoxic and antiviral properties A. Ricca, J.M.J. Tronchet and J. Weber Journal of Computer-Aided Molecular Design, 6 6 , 1992, p541-552

Conformational dependence of ß-hyperfine coupling constants in the nitroxide series A. Ricca, J.M.J. Tronchet, J. Weber and Y. Ellinger Journal of Physical Chemistry, 96 26 , 1992, p10779-10784

Oxidation reaction in X-irradiated bis(ethylenediamine)platinum(II) bis(hydrogen squarate) : a single crystal EPR study of a platinum(III) complex G. Bernardinelli, P. Castan, H. Chermette, D. Deguenon, M. Geoffroy, S. Nour, J. Weber and M. Wermeille Inorganic Chemistry, 31 24 , 1992, p5056-5060

Computer modeling of the activation processes of the aromatic nucleophilic substitution mechanism , P. Flükiger and J. Weber Journal de Chimie Physique et de Physico-Chimie Biologique, 89 , 1992, p1723

Theoretical study of oxyhemocyanin active site: a possible insight on the first step of phenol oxidation by tyrosinase O. Eisenstein, C. Giessner-Prettre, J. Maddaluno, D. Stussi and J. Weber Archives of Biochemistry and Biophysics, 296 1 , 1992, p247-255

Experimental and theoretical investigation of asymmetric induction in the synthesis of disubstituted cyclohexadienes via chiral benzene chromium complexes G. Bernardinelli, A.F. Cunningham, C. Dupré, E.P. Kündig, D. Stussi and J. Weber Chimia, 46 4 , 1992, p126-129

Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations P. Jungwirth, D. Stussi and J. Weber Chemical Physics Letters, 190 1-2 , 1992, p29-35

Molecular graphics investigation of the addition of nucleophiles to (η4:butadiene) M(CO)3 complexes (M=Fe,Co+) J. Weber, and O. Eisenstein Journal of Molecular Structure: THEOCHEM, 254 , 1992, p343-357

The Jahn-Teller system Ag2+ : NaF, an electron paramagnetic resonance and optical absorption study A. Monnier, A. Gerber and H. Bill Journal of Chemical Physics, 94 9 , 1991, p5891-5896

Intersystem crossing dynamics in Fe(II) coordination compounds A. Hauser, A. Vef and P. Adler Journal of Chemical Physics, 91 12 , 1991, p8710-8717

Radical pair formation in a single crystal of bromonitrothiazole after x-irradiation at 77 K: an ESR study M. Geoffroy, T. Berclaz, A. Celalyan-Berthier, N. Rajalakshmi and M.V.V.S Reddy Radiation Physics and Chemistry, 38 6 , 1991, p519-522

Estimation of free energy systematic errors of globular proteins surrounded by finite water clusters T.A. Wesolowski Molecular Simulation, 6 , 1991, p175

A Discrete vs. Continuum Model of Electronic Polarization in Proteins T.A. Wesolowski International Journal of Modern Physics C, 2 1 , 1991, p531-535

Structure of a five-membered ring containing a phosphinyl radical: ab initio predictions and single-crystal EPR study M. Geoffroy, G. Terron and G. Bernardinelli Chemical Physics Letters, 182 3-4 , 1991, p242-248

Lattice dynamics and the diffuse phase transition of lithium sulphide investigated by coherent neutron scattering W. Bührer, F. Altorfer, J. Mesot, H. Bill, P.L. Carron and H.G. Smith Journal of Physics: Condensed Matter, 3 9 , 1991, p1055-1064

Brillouin scattering investigation of the high temperature diffuse phase transition in Li2S P.M. Mjwara, J.D. Comins, P.E. Ngoepe, W. Bührer and H. Bill Journal of Physics: Condensed Matter, 3 23 , 1991, p4289-4292

Raman study of the incommensurate layer crystal (CH3CH2CH2NH3)2MnCl4 (=PAMnC) from 10 to 300 K A. Lucken, H. Hagemann and H. Bill Journal of Physics: Condensed Matter, 3 27 , 1991, p5085-5097

f-f and f-d transition interference in Sm2+:SrFCl R. Jaaniso and H. Bill Physical Review B, 44 5 , 1991, p2389-2392

Room temperature persistent spectral hole burning in Sm-dopedSrFCl1/2Br1/2 mixed crystals R. Jaaniso and H Bill Europhysics Letters, 16 6 , 1991, p569-574

Intersystem crossing in Fe(II) coordination compounds A. Hauser Coordination Chemistry Reviews, 111 , 1991, p275-290

Intersystem Crossing in [Fe(ptz)6](BF4)2(ptz = 1-propyltetrazole) A. Hauser Journal of Chemical Physics, 94 4 , 1991, p2741-2748

Photon-Gated Holography: Triphenylene in a Boric Acid Glass A.N. Russu, E. Vauthey, C. Wei and U.P. Wild Journal of Physical Chemistry, 95 , 1991, p10496

The Quenching of Triplet Benzophenone by 1,4-Diazabicyclo[2,2,2]octane in acetonitrile revisited E. Haselbach, P. Jacques, P. Suppan, D. Pilloud and E. Vauthey Journal of Physical Chemistry, 95 19 , 1991, p7115-7117

Structural investigations and modeling of cavities in clathrates L. Pang, E.A.C. Lucken, J. Weber and GA. Bernardinelli Journal of Computer-Aided Molecular Design, 5 4 , 1991, p285-291

Base hydrolysis of acidato pentaamine complexes with inert metal centers: electronic structure of the intermediates, requirements for their formation, and the unique reactivity of the complexes of cobalt(III) F.P. Rotzinger, J. Weber and C. Daul Helvetica Chimica Acta, 74 6 , 1991, p1247-1263

Recent developments in molecular graphics : visualization of chemical structures and properties J. Weber, , P. Flükiger and A. Goursot The Visual Computer, 7 2-3 , 1991, p158-169

Calculation and visualization of a reactivity index for organometallics based on the extended Hückel model J. Weber, P. Flükiger, D. Stussi and Journal of Molecular Structure: THEOCHEM, 227 , 1991, p175-185

Determination of the angular dependence of Hc2 in high Tc single crystals by a microwave technique D. Shaltiel, H. Bill, A. Grayevsky, A. Junod, D. Lovy, S. Sadowski and E. Walker Superconductor Science and Technology, 4 1S , 1991, p85-87

Microwave absorption across Tc: Determination of the angular dependance Hc2(θ) / Hc2 D. Shaltiel, H. Bill, A. Grayevsky, A. Junod, D. Lovy, W. Sadowski and E. Walker Physical Review B, 43 16 , 1991, p13594-13597

Thermal and light-induced spin crossover in iron(II) complexes P. Gütlich and A. Hauser Coordination Chemistry Reviews, 97 , 1990, p1-22

The reaction of singlet oxygen with adamantylideneadamantane mediated by rose bengal C.W. Jefford, M. Jimenez Estrada, G. Barchietto, T. Berclaz and M. Geoffroy Helvetica Chimica Acta, 73 6 , 1990, p1653-1658

Modeling of organometallic reactivity using a combination of extended Hueckel and molecular graphics techniques , P. Flükiger, J. Weber and E.P. Kündig Studies in Physical and Theoretical Chemistry, 71 , 1990, p313-321

Raman spectra of single crystal CuO H. Hagemann, H. Bill, W. Sadowski, E. Walker and M. François Solid State Communications, 73 6 , 1990, p447-451

Growth of single crystals, thermal dependency of lattice parameters and Raman scattering in the Nd2-xCexCuO4-δ system W. Sadowski, H. Hagemann, M. François, H. Bill, M. Peter, E. Walker and K. Yvon Physica C: Superconductivity, 170 1-2 , 1990, p103-111

Polarized Raman spectra of beryl and bazzite H. Hagemann, A. Lucken, H. Bill, J. Gysler-Sanz and H.A. Stalder Physics and Chemistry of Minerals, 17 5 , 1990, p395-401

Extraction of biomarkers from sediments with supercritical carbon dioxide: A comparative study with solvent extraction and thermodesorption methods GA. Hopfgartner, J.-L. Veuthey, F.O. Gülaçar and A. Buchs Organic Geochemistry, 15 4 , 1990, p397-402

Organization of polar groups of 9 kd calbindin around Ca2+ ions bound to the protein: a microdielectric study T.A. Wesolowski, G. Boguta and A. Bierzynski Protein Engineering, 4 , 1990, p121-124

Electron capture by trivalent phosphorus compounds: A single crystal ESR study of the chlorodithiaphospholane anion M. Cattani-Lorente and M. Geoffroy Chemical Physics Letters, 167 5 , 1990, p460-466

EPR and optical investigation of thermally treated NaF: Cu single crystals E. Minner and H. Bill Chemical Physics Letters, 175 3,4 , 1990, p231-236

The Application of Nuclear Quadrupole Resonance to the Study of Clathrates. 35Cl NQR and Crystallography of clathrated CCl4 L. Pang, E.A.C. Lucken and G. Bernardinelli Journal of the American Chemical Society, 112 24 , 1990, p8754-8764

Viscosity Effect on the Rate of Back Electron-Transfer within a Short-Lived Exciplex E. Vauthey and D. Phillips Chemical Physics, 147 2-3 , 1990, p421-430

A new pulse generator for Pulsed ESR D. Lovy, J.B. Pluss and H. Bill Measurement Science and Technology, 1 , 1990, p720-724

Animation: a useful tool for protein molecular dynamicists, applied to hydrogen bonds in the active site of elastase S.M. Swanson, T. Wesolowski, M. Geller and E.F. Meyer Journal of Molecular Graphics, 7 4 , 1989, p240-242

Electronic structure of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 lattices. Electron-paramagnetic resonance and electron-nuclear double resonance measurements and multiple scattering X α calculations A. Monnier, D. Chambaz, H. Bill, H.U. Güdel and J. Weber Journal of Chemical Physics, 91 11 , 1989, p6650-6656

The conformational equilibrium of CH3CH2CH2NH3+: Raman study in solution and ab initio calculations H. Hagemann, H. Bill and J. Mareda Journal of Molecular Structure, 196 , 1989, p69-78

Observation of ESR in the Bi high-Tc superconductors D. Shaltiel, H. Bill, M. Descroux, H. Hagemann, A. Junod, M. Peter, Y. Ravi Sekhar, G. Triscone, E. Walker, Y.F. Yan and Z.X. Zhao Physica C: Superconductivity, 157 2 , 1989, p240-246

Single crystal ESR studies on tetragonal YBa2Cu3O6+x D. Shaltiel, H. Bill, P. Fischer, M. François, H. Hagemann, M. Peter, Y. Ravi Sekhar, W. Sadowski, H.J. Scheel, G. Triscone, E. Walker and K. Yvon Physica C: Superconductivity, 158 3 , 1989, p424-432

Quantitative infrared methods for the measurement of crystallinity and its temperature dependence: polyethylene H. Hagemann, R.G. Snyder, A.J. Peacock and L. Mandelkern Macromolecules, 22 9 , 1989, p3600-3606

The Energy Balance of Photoinduced Electron-Transfer Reactions P. Suppan and E. Vauthey Journal of Photochemistry and Photobiology A: Chemistry, 49 1-2 , 1989, p239-248

Temperature Effect on Back Electron-Transfer Reactions within a Geminate Radical Pair: the Influence of the Solvent on the Adiabaticity of the Process E. Vauthey and P. Suppan Chemical Physics, 139 2-3 , 1989, p381-390

The effect of trigonal and tetragonal stresses on the model Jahn-Teller system Y2+:SrCl2 H. Bill and D. Lovy Journal of Physics: Condensed Matter, 1 , 1989, p10265-10279

Unusual behavior of the Gd ESR in single crystals of GdyY1-yBa2Cu3O6+x with x=0.1-0.8 and y=0.03-0.06: evidence for a magnetic interaction in the superconductors D. Shaltiel, S.E. Barnes, H. Bill, M. François, H. Hagemann, J. Jegondaz, D. Lovy, P. Monod, M. Peter, A. Revcolevschi, W. Sadowski and E. Walker Physica C: Superconductivity, 161 1 , 1989, p13-20

Study of the T ⊗ t Jahn-Teller effect: ESR of Ag2+ in the alkaline earth fluorides H. Bill, D. Lovy and H. Hagemann Solid State Communications, 70 5 , 1989, p511-516

Low temperature Raman study of the thermochromic crystal (C2H5NH3)2CuCl4(EACuC) H. Hagemann and H. Bill in "Proc. Int. Conf. Raman Spectroscopy XI" Eds. R.J.H. Clark and D.A. Long, 11 , 1988, p451-452

Calculations of the conformational properties of acyclonucleosides: Part 2. Comparison of active and nonactive compounds T.A. Wesolowski, A. Godzik and M. Geller Journal of Molecular Structure: THEOCHEM, 180 1 , 1988, p105-112

Light-induced excited spin state trapping (LIESST) in [Fe(2-mephen)3]2+ embedded in polymer matrices A. Hauser, JA. Adler and P. Gütlich Chemical Physics Letters, 152 6 , 1988, p468-472

EPR and Buerger precession study of othorhombic Mg-Cl:Mn2+ boracite J.-P. Rivera, H. Bill and R. Lacroix Ferroelectrics, 80 , 1988, p31-34

EPR evidence of a pressure-induced phase transition in LiKSO4 Y. Ravi Sekhar and H. Bill Physical Review B, 38 16 , 1988, p11802-11804

Fluorescence and photoionisation processes of divalent Yb ions in SrF2 B. Moine, C. Pedrini, D.S. McClure and H. Bill Journal of Luminescence, 40-41 , 1988, p299-300

Radiation damage in organic phosphates: crystal structure of 3-O-diphenoxyphosphoryl-1,2-O-isopropylidene 5-O-trityl-α-D-ribofuranose and an electron spin resonance study of the x-irradiated single crystal. T. Berclaz, G. Bernardinelli, A. Celalyan-Berthier and M. Geoffroy Journal of the Chemical Society. Faraday transactions, 84 11 , 1988, p4105-4113

Structure and analysis of the binding energy of the copper carbonyl ion CuCO+ complex: an ab initio study and J. Weber Journal of Molecular Structure: THEOCHEM, 166 , 1988, p247-252

The modeling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques J. Weber, P. Flükiger, , O. Schaad, A. Goursot and C. Daul Journal of Computer-Aided Molecular Design, 2 3 , 1988, p235-253

Theoretical and ESR/ENDOR single-crystal study of an azaallyl radical M.V.V.S. Reddy, A. Celalyan-Berthier, M. Geoffroy, , J. Weber and G. Bernardinelli Journal of the American Chemical Society, 110 9 , 1988, p2748-2753

A vibrational study of some 1,2,4-Trioxanes K.M. Mohnhaupt, H. Hagemann, J.-P. Perler, H. Bill, J. Boukouvalas, J.-C. Rossier and C.W. Jefford Helvetica Chimica Acta, 71 5 , 1988, p992-999

Stereospecific and unspecific pathways for aromatization of 1,4 cyclohexadienes P. Müller, N. Pautex and H. Hagemann Chimia, 42 , 1988, p414

Free Energy Dependence of the Ion Yield Of Photoinduced Electron-Transfer Reactions in Solution E. Vauthey, P. Suppan and E. Haselbach Helvetica Chimica Acta, 71 1 , 1988, p93-99

Comparison of Photoinduced Electron-Transfer Reactions of Aromatic Carbonyl vs. Cyano-Compounds with Electron Donors in Condensed Phase: the Importance of the Spin State of the Geminate Ion Pair for Obtaining High Ion Yield E. Haselbach, E. Vauthey and P. Suppan Tetrahedron, 44 24 , 1988, p7335-7344

The EPR study of a new low-temperature phase transition in KLiSO4:MoO43- H. Bill, Y. Ravi Sekhar and D. Lovy Journal of Physics C: Solid State Physics, 21 15 , 1988, p2795-2804

Efficient conditions for the growth of MoO3 single crystals under oxygen atomsphere K.M. Mohnhaupt Crystal Research and Technology, 22 1 , 1987, p3-7

2S ground state ions in ionic crystals: ESR results Y. Ravi Sekhar and H. Bill Physica Status Solidi B: Basic Solid State Physics, 143K 2 , 1987, p111-114

Radiation damage in a phosphated sugar. An electron spin resonance study of phosphorus-centered radicals trapped in an x-irradiated single crystal of a phenoxyphosphoryl xylofuranose derivative A. Celalyan-Berthier, T. Berclaz and M. Geoffroy Journal of the Chemical Society. Faraday transactions, 83 2 , 1987, p401-409

Vibrational spectra of MnO4- isolated in KBr crystals: an illustration of pure Td symmetry in the solid state H. Hagemann, Y. Ravi Sekhar and H. Bill Journal of Chemical Education, 64 5 , 1987, p456-458

Structure and crystallization of n-C21H44, n-C36H74 and low molecular weight polyethylene glasses H. Hagemann, H.L. Strauss and R.G. Snyder Macromolecules, 20 11 , 1987, p2810-2819

Photoionization of Naphthalene and Anthracene in Acetonitrile E. Vauthey, P. Suppan and E. Haselbach Helvetica Chimica Acta, 70 2 , 1987, p347-353

The identification and structure of FSO2 radical trapped in potassium sulphate crystals Y. Ravi Sekhar, H. Bill and D. Lovy Chemical Physics Letters, 136 1 , 1987, p57-61

A paramagnetic Cl-O defect produced by x irradiation of KBr:ClO4 Y. Ravi Sekhar and H. Bill Journal of Chemical Physics, 85 9 , 1986, p4938-4942

Reversibility of light-induced excited spin state trapping in the Fe(ptz)6(BF4)2, and the Zn1-xFex(ptz)6(BF4)2 spin-crossover systems A. Hauser Chemical Physics Letters, 124 6 , 1986, p543-548

High-spin -> low-spin relaxation kinetics and cooperative effects in the hexakis(1-propyltetrazole)iron bis(tetrafluoroborate) and [Zn1-xFex(ptz)6](BF4)2 (ptz = 1-propyltetrazole) spin-crossover systems A. Hauser, P. Gütlich and H. Spiering Inorganic Chemistry, 25 23 , 1986, p4245-4248

A simple, low cost furnace for high temperature Raman measurements H. Hagemann, J.-L. Clignez, F.A. Rouge and H. Bill Journal of Physics E: Scientific Instruments, 19 3 , 1986, p199-200

On the origin of the infrared 690 cm-1 band of polyethylene: molecular twist boundaries or binary combinations? H. Hagemann and R.G. Snyder Macromolecules, 19 8 , 1986, p2301-2303

Photoinduced Electron-Transfer Reactions of Perylene in Acetonitrile E. Vauthey, P. Suppan, E. Haselbach and R.S. Davidson Helvetica Chimica Acta, 69 2 , 1986, p430-437

A trigonally charge-compensated Y2+ ion in CaF2: a Jahn-Teller system H. Bill, G. Magne, C. Balestra and D. Lovy Journal of Physics C: Solid State Physics, L19 1 , 1986, p19-23

Luminescence and absorption properties of vanadium dichloride (VCl2), magnesium vanadium chloride (Mg1-xVxCl2) and cadmium vanadium chloride (Cd1-xVxCl2) crystals B. Gaelli, A. Hauser and H.U. Guedel Inorganic Chemistry, 24 14 , 1985, p2271-2275

EPR studies on an ``unperturbed'' CrO43- center in K2SO4 crystals Y. Ravi Sekhar and H. Bill Journal of Chemical Physics, 82 2 , 1985, p657-647

EPR of MnO42- in KBr under uniaxial stress. A case of intermediate to weak Jahn-Teller effect Y. Ravi Sekhar and H. Bill Molecular Physics, 54 , 1985, p757-760

Raman study of conformational disorder in n-PrNH3X (X=Cl,Br,I) H. Hagemann, H. Bill and J. Mareda Journal of Molecular Structure, 127 3-4 , 1985, p241-245

Raman investigation of 1,4-cyclohexadiene in the liquid and solid state H. Hagemann, H. Bill, D. Joly, P. Müller and N. Pautex Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 41A , 1985, p751

Raman spectroscopic study of structural phase transitions in the layer crystals (EtNH3)2MCl4 with M=Cd and Mn H. Hagemann and H. Bill Journal of Physics C: Solid State Physics, 18 35 , 1985, p6441-6456

Cu2+ in NaF: EPR study of a dynamic center G. Magne, H. Bill and D. Lovy Solid State Communications, 53 8 , 1985, p661-664

EPR studies on ReO4 in alkali halide crystals: intramolecular E ⊗ e type static Jahn-Teller effect Y. Ravi Sekhar and H. Bill Pproc. XXiith Ampère Congress Zürich, 22 , 1984, p198-201

EPR of Cu2+ in NaF and KZnF3  G. Magne and H. Bill Proc. XXIIth Ampère Congress Zürich, 22 , 1984, p661-664

Study of the intermediate Jahn-Teller system La2+ in CaF2 by Raman and EPR spectroscopy H. Bill and O. Pilla Journal of Physics C: Solid State Physics, 17 18 , 1984, p3263-3267

Observation of the Jahn-Teller effect with electron paramagnetic resonance H. Bill in "The dynamical Jahn-Teller effect in localized systems" Yu E. Perlin, M. Wagner, North Holland, Amsterdam, 1984

Spin-labeling study of phosphatidylcholine-cardiolipin binary mixtures T. Berclaz and M. Geoffroy Biochemistry, 23 18 , 1984, p4033-4037

Raman spectroscopic study of EtNH3X (X=Cl,Br) and several deuterated analogs H. Hagemann and H. Bill Journal of Chemical Physics, 80 1 , 1984, p111-118

Endor study of Gd3+ in Cs2NaYCl6 H. Bill, G. Magne, H.U. Güdel and K. Neuenschwander Chemical Physics Letters, 104 2-3 , 1984, p258-262

Supergiant variability: theoretical pulsation periods and comparison with observations D. Lovy, A. Maeder, A. Noëls and M. Gabriel Astronomy and Astrophysics, 133 , 1984, p307-312

A single crystal electron spin resonance study of a nitroxide radical exhibiting hyperfine coupling with a β-proton T.A. Berclaz, M. Geoffroy, E.A.C. Lucken and J.M.J. Tronchet Journal of the Chemical Society. Perkin transactions 2, 1983, p127-130

Multiple-order resonant Raman scattering of the localized molecular rose center in BaF2 F. Deyhimi and H. Bill Chemical Physics, 81 3 , 1983, p433-437

E ⊗ ε-type Jahn-Teller effect of ReO42- in KBr crystals: an EPR study H. Bill and Y. Ravi Sekhar Journal of Physics C: Solid State Physics, L16 24 , 1983, p889-894

(ReO4)2- ion in KCI: Experimental evidence for a multimode intramolecular Jahn-Teller effect H. Bill and Y. Ravi Sekhar Physical Review B, 28 5 , 1983, p2352-2355

Vibrational spectra and structure of undoped polyparaphenilene Z. Iqbal, H. Bill and R.H. Baughman Journal de Physique Colloques, 44 C3 , 1983, p761-764

A single crystal electron spin resonance study of a nitroxide radical exhibiting hyperfine coupling with a β-proton T.A. Berclaz, M. Geoffroy, E.A.C. Lucken and J.M.J Tronchet Journal of the Chemical Society. Perkin transactions 2, 2 , 1983, p127-130

Origin of the coloration of yellow fluorites: The O3- center structure and dynamical aspects H. Bill Journal of Chemical Physics, 76 1 , 1982, p219-224

Experimental Raman and IR investigation of Phenobarbital Febarbamate, Diferbarbamate and Tetrabamate R. Buchet, H. Bill and B. Siegfried Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 38 , 1982, p239

Analogs of the Rose center in the alkaline earth fluorides: Production by hydrolysis and identification by Raman spectroscopy F. Deyhimi and H. Bill Journal of Solid State Chemistry, 43 2 , 1982, p181-189

Low-temperature raman spectra of bis(ethylammonium)tetrachlorocadmate (EACdC) and two isotopic analogs H. Hagemann and H. Bill Chemical Physics Letters, 87 1 , 1982, p45-49

EPR investigation on an O-3 center in SrCl2 J.M. De Siebenthal and H. Bill Chemical Physics Letters, 87 1 , 1982, p40-44

Vibrational characterization of the compound (C2H5NH3)2PdCl4(EAPdC) H. Hagemann and H. Bill Chemical Physics Letters, 90 4 , 1982, p282-286

The electronic structure of CrO43- as studied by EPR in K2SO4 single crystals Y. Ravi Sekhar and H. Bill Chemical Physics Letters, 92 4 , 1982, p349-352

Raman investigation on structural phase transitions in (C2H5NH3)2CdCl4 H. Hagemann and H. Bill Chemical Physics Letters, 93 6 , 1982, p582-585

EPR of N2- centers in strontium chloride J.M. De Siebenthal and H. Bill Journal of Physics and Chemistry of Solids, 42 2 , 1981, p89-93

New measurements of the emission spectra of Sm2+ in KMgF3 and NaMgF3 crystals J.C. Gâcon, A. Gros, H. Bill and J.P. Wicky Journal of Physics and Chemistry of Solids, 42 7 , 1981, p587-593

Candoluminescence of rare earths C.K. Jørgensen, H. Bill and R. Reisfeld Journal of Luminescence, 24-25 1 , 1981, p91-94

Etude par des techniques de partition d'énergie des facteurs qui conditionnent l'équilibre conformationnel de propènes disubstitués-1,3 de configuration E T. Nguyen-Xuan, J.M.J. Tronchet and H. Bill Helvetica Chimica Acta, 64 6 , 1981, p1949-1958

Phase equilibriums in binary mixtures of dimyristoylphosphatidylcholine and cardiolipin T. Berclaz and H.M McConnell Biochemistry, 20 23 , 1981, p6635-6640

Raman investigation of the structural and vibrational properties of the rose center in alkaline earth fluorides F. Deyhimi and H. Bill Chemical Physics Letters, 78 3 , 1981, p603-606

g-tensor analysis of S- and Se- centers in cubic crystals H. Bill, D. Döhrer, L. Schwan and E. Sigmund Solid State Communications, 34 5 , 1980, p383-384

Lattice dynamics of Na2S W. Bührer and H. Bill Journal of Physics C: Solid State Physics, 13 30 , 1980, p5495-5504

Investigation of sulfur molecular paramagnetic centers in SrCl2 J.M. De Siebenthal and H. Bill Physica Status Solidi B: Basic Solid State Physics, 91 2 , 1979, p479-486

Optical constants of sodium sulphide A. Montaner, M. Galtier, C. Benoit and H. Bill Physica Status Solidi A: Applications and Materials Science, 52 2 , 1979, p597-601

An O2- molecule ion in CaF2: Structure and dynamical features H. Bill Journal of Chemical Physics, 70 1 , 1979, p277-283

A computer-controlled ENDOR spectrometer C. Balestra, H. Bill and J.-L. Clignez Journal of Physics E: Scientific Instruments, 12 9 , 1979, p824-828

Reinterpretetation of the EPR experiment on Cu2+ with regard to the structure of rhombohedral Zn-Cl boracite J.P. Rivera, H. Bill and R. Lacroix Ferroelectrics, 20 , 1978, p225-227

A Jahn-Teller model of the S- ion in KCl and KBr crystals H. Bill, L. Schwan and E. Siegmund Comptes Rendus SPHN Genève, 13 , 1978, p23

Parametrization of the Measured Temperature Dependence of the Crystal Field Splitting in Axial8S State Ion Centers H. Bill Physica Status Solidi B: Basic Solid State Physics, 89K 1 , 1978, p49-52

Color centers, associated rare-earth ions and the origin of coloration in natural fluorites H. Bill and G. Calais Physics and Chemistry of Minerals, 3 2 , 1978, p117-131

Experimental contribution to the study of S-state ions in ionic single crystals D. Nicollin and H. Bill Journal of Physics C: Solid State Physics, 11 23 , 1978, p4803-4814

An EPR investigation of Fe3+ in SrCl2 J.M. De Siebenthal, D. Nicollin and H. Bill Chemical Physics Letters, 58 2 , 1978, p317-320

EPR investigation of defects in MoO3 single crystals R. Juryiska and H. Bill Il Nuovo Cimento B, 38 , 1977, p369-377

Photonendispersion im Na2S Kristall W. Bührer and H. Bill Helvetica Physica Acta, 50 , 1977, p431

A perturbed O2- molecule ion in SrCl2 single crystals EPR results J.M. De Siebenthal and H. Bill Physica Status Solidi B: Basic Solid State Physics, 79 1 , 1977, p259-267

Experimental determination of the spin-stress coefficients of Gd3+ in the new host crystal Na2S J.M. Moret and H. Bill Physica Status Solidi A: Applications and Materials Science, 41 1 , 1977, p163-171

EPR of O-2 pairs in SrCl2 crystals J.M. De Siebenthal and H. Bill Chemical Physics Letters, 45 2 , 1977, p334-336

Jahn-Teller distortion and electronic structure of the O- center in CaF2: an MS Xα study J. Weber and H. Bill Chemical Physics Letters, 52 3 , 1977, p562-566

I. EPR of Mn2+ in the ferroelectric and paraelectric phases of natural (Mg-Cl) boracite J.P. Rivera, H. Bill and R. Lacroix Ferroelectrics, 13 , 1976, p361-362

Gd3+, Eu2+ in SrFCl and BaFCl single crystals: EPR results D. Nicollin and H. Bill Solid State Communications, 20 2 , 1976, p135-137

II. EPR of Mn2+ in the three ferroelectric phase of ZnCl boracite, a model for the monoclinic phase with a bigger cell is proposed J.P. Rivera, H. Bill and R. Lacroix Ferroelectrics, 13 , 1976, p363-364

Raman and Vibronic Spectra of a New Oxygen Molecule Ion in CaF2 H. Bill and W. Von der Osten Physica Status Solidi B: Basic Solid State Physics, 75 2 , 1976, p613-619

EPR of powder Mg-OH: Mn2+ boracite suggesting a rhombohedral phase J.-P. Rivera, H. Bill and R. Lacroix Physica Status Solidi A: Applications and Materials Science, 35K 2 , 1976, p105-108

Experimental results on the off center O- ion in KI crystals H. Bill Solid State Communications, 17 10 , 1975, p1209-1213

Endor investigation of a VF center in natural CaF2 crystals H. Bill and J. Mareda Chemical Physics Letters, 36 2 , 1975, p218-221

EPR investigation of the 4d1 ion Y2+ in CaF2 crystals C. Balestra and H. Bill in "Proc. XVIIIth Colloque Ampère" Notthingham, 18 , 1974, p155-156

Measurements of the magnetoelectric effect in Ni-Cl boracite J.P. Rivera, H. Schmid, J.M. Moret and H. Bill International Journal of Magnetism, 6 , 1974, p1

ESR Observation of the Γ6 Excited State of Er3+ in the Dilute Alloy PdEr W. Zingg, H. Bill, J. Buttet and M. Peter Physical Review Letters, 32 , 1974, p1221-1224

Tres forte separation de l'etat fondamental 6S5/2 du Mn2+ dans des boracites de Cl, Br et I en phase cubique J.-P. Rivera, H. Bill, J. Weber, R. Lacroix, G. Hochstrasser and H. Schmid Solid State Communications, 14 1 , 1974, p21-24

Dynamical Jahn-Teller and reorientation effects in the EPR spectrum of CaF2:O- H. Bill and R.H. Silsbee Physical Review B, 10 7 , 1974, p2697-2709

Paramagnetic resonance results on a tetragonal Eu2+ center in SrFCl crystals J.M. De Siebenthal, H. Bill and R. Lacroix Solid State Communications, 14 2 , 1974, p167-168

Motional effects in the EPR spectrum of an O2- molecule ion in natural CaF2 crystals H. Bill Solid State Communications, 15 5 , 1974, p911-915

A New O- Center in SrCl2 Crystals J.M. De Siebenthal and H. Bill Physica Status Solidi B: Basic Solid State Physics, 65K 1 , 1974, p35-37

EPR Study of the Ag2+ ion in SrCl2  H. Bill, C. Milleret and R. Lacroix in "Proc. XVIIth Colloque Ampère" Ed. V. Hovi, 17 , 1973, p233-236

Experimental results on a new O-2 center in CaF2 crystals H. Bill and W. Von der Osten Journal de Physique Colloques, 34 C9 , 1973, p519-520

Observation of Cu2+ In SrCl2 crystals H. Bill Physics Letters A, 44 2 , 1973, p101-102

Comments on the relativistic orbit-lattice interaction as a possible mechanism for the ground state splittings of S-state ions H. Bill, R. Chatterjee and J.M. Dixon Physica Status Solidi B: Basic Solid State Physics, 57K 1 , 1973, p51-53

Comment on Jahn-Teller Distortion of Ag2+ Ions in SrF2 and CaF2 by Odd Modes H. Bill Physical Review B, 6 11 , 1972, p4359

Resolved Electron Phonon Interaction observed in the optical absorption spectrum of a colour centre in CaF2 H. Bill in "Proc. XVIth Colloque Ampère" Ed. I. Ursu, 16 , 1971, p929-932

Jahn-Teller effect of the O- ion in CaF2 H. Bill Solid State Communications, 9 8 , 1971, p477-480

Le centre O-2 dans les fluorines naturelles H. Bill Comptes Rendus SPHN Genève, 5 , 1970, p165-171

A Vk centre in SrFCl Crystals H. Bill, J.M. Moret and R. Lacroix in "Proc. XVth Colloque Ampère" Ed. R. Averbuch, 15 , 1969, p323-325

Investigations on colour centres in alcaline earth fluorides H. Bill Helvetica Physica Acta, 42 , 1969, p771

Endor investigation of Gd3+ in CaF2 crystals H. Bill Physics Letters A, 29 10 , 1969, p593-594

Investigation on different centres in CaF2 crystal H. Bill and R. Lacroix in "Proc. XIVth Colloque Ampère" Editor R. Blinc, 14 , 1967, p262-268

RPE de l'ion moléculaire (OF)2- contenant de l'oxygène 17O H. Bill and R. Lacroix Journal de Physique Colloques, 28 C4 , 1967, p138-139

Origin of coloration in some fluorites H. Bill, J. Sierro and R. Lacroix The American Mineralogist, 52 7-8 , 1967, p1003-1008

EPR of a centre in Y3+ doped artificial CaF2 crystals H. Bill and R. Lacroix Physics Letters, 22 3 , 1967, p250

The Vk centre in SrCl2 crystals H. Bill, H. Suter and R. Lacroix Physics Letters, 22 3 , 1966, p241-242

Preliminary results on a centre in CaF2 crystals H. Bill and R. Lacroix Physics Letters, 21 3 , 1966, p257

Der Resonanznachweis von Ionen im Omegatron H. Bill and R. Bieri Zeitschrift für Angewandte Mathematik und Physik, 14 2 , 1963, p189-192

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