Applied density functional theory and the deMon codes 1964-2004
D.R. Salahub, A. Goursot, , A.M. Köster and A. Vela
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Vibrational and electronic circular dichroism of Δ-TRISPHAT [tris(tetrachlorobenzenediolato)phosphate(V)] anion
D. Bas, , J. Lacour, J. Vachon and Chirality, 17 (S1) (2005), p143-148
DOI:10.1002/chir.20131 | unige:3628 | Abstract | Article PDF
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, , and C. Piguet Dalton Transactions, (5) (2004), p723-733
DOI:10.1039/b316035a | unige:3251 | Abstract | Article HTML | Article PDF
Unusual regio-and enantioselective [1,2]-Stevens rearrangement of a spirobi[dibenzazepinium] cation
L. Vial, M.-H. Gonçalves, , , G. Bernardinelli and J. Lacour Synlett, (9) (2004), p1565-1568 Keywords: ammonium, rearrangements, regioselectivity, stereoselectivity, ylides
DOI:10.1055/s-2004-829069 | unige:3256 | Abstract | Article HTML | Article PDF
[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 Journal of the American Chemical Society, 126 (15) (2004), p4843-4853
DOI:10.1021/ja0374123 | unige:3518 | Abstract | Article HTML | Article PDF
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 Journal of Physical Chemistry A, 107 (33) (2003), p6470-6475 Keywords: chemical shifts, aromaticity, delocalization, annulenes, Londo-Hückel
DOI:10.1021/jp035163z | unige:3702 | Abstract | Article HTML | Article PDF
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, , M.J. Mayor-Lopez, P. Boulet and H. Chermette Journal of the American Chemical Society, 125 (12) (2003), p3593-3604
DOI:10.1021/ja0205737 | unige:3684 | Abstract | Article HTML | Article PDF
Connecting Terminal Carboxylate Groups in Nine-Coordinate Lanthanide Podates: Consequences on the Thermodynamic, Structural, Electronic, and Photophysical Properties
J.-M. Senegas, G. Bernardinelli, D. Imbert, J.-C.G. Bünzli, , and C. Piguet Inorganic Chemistry, 42 (15) (2003), p4680-4695
DOI:10.1021/ic034231t | unige:3236 | Abstract | Article HTML | Article PDF
Density Functional Study of a Helical Organic Cation
D. Bas, , and Chimia, 57 (4) (2003), p173-174 Keywords: basis set, computational chemistry, density functional theory, exchange-correlation functional, helical cation
DOI:10.2533/000942903777679460 | unige:3240 | Abstract | Article PDF
The Change of Aromaticity along a Diels-Alder Reaction Path
C. Corminboeuf, T. Heine and Organic Letters, 5 (7) (2003), p1127-1130 Keywords: quantification of aromaticity in a Diels-Alder reaction path using NMR calculations
DOI:10.1021/ol034203e | unige:3326 | Abstract | Article HTML | Article PDF
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. Rigault, , and C. Piguet Inorganic Chemistry, 41 (6) (2002), p1436-1445
DOI:10.1021/ic010801i | unige:3223 | Abstract | Article HTML | Article PDF
Aromatic bent-core liquid crystals : an opportunity for introducing terdentate binding units into mesophases
H. Nozary, J.-P. Rivera, P. Tissot, C. Piguet, , , G. Bernardinelli, J.-C.G. Bünzli, R. Deschenaux, B. Donnio and D. Guillon Chemistry of Materials, 14 (3) (2002), p1075-1090
DOI:10.1021/cm011162c | unige:3222 | Abstract | Article HTML | Article PDF
Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystems.
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Theoretical prediction of IR spectra of guest molecules in zeolites : the stretching frequency of CO adsorbed at various cationic sites in ZSM-5
, A. Goursot and
in "Studies in Surface Science and Catalysis"
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Development of a tight-binding treatment for zeolites
M. Elstner, A. Goursot, Z. Hajnal, T. Heine and
in "Studies in Surface Science and Catalysis"
Proceedings of the 13th Int. Zeolite Conference, July 8-13, 2001, Montpellier, France, Elsevier (Amsterdam),
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Extended Rodlike Polyaromatic Receptors with Bent Tridentate Units Complexed to Lanthanide Metal Ions
H. Nozary, C. Piguet, J.-P. Rivera, P. Tissot, G. Bernardinelli, N. Vulliermet, and J.-C.G. Bünzli Inorganic Chemistry, 39 (23) (2000), p5286-5298
DOI:10.1021/ic000338u | unige:3212 | Abstract | Article HTML | Article PDF
Reply to comment on "Theoretical study of interstellar hydroxylamine chemistry : protonation and proton transfer mediated by H+3"
P. Boulet, F. Gilardoni, , H. Chermette and Y. Ellinger Chemical Physics, 253 (2-3) (2000), p391-392
DOI:10.1016/S0301-0104(00)00003-3 | unige:3343 | Abstract | Article PDF
Can octahedral t2g6 complexes substitute associatively ? The case of the isoelectronic ruthenium(II) and rhodium(III) hexaaquaions
D. De Vito, H. Sidorenkova, F.P. Rotzinger, and A.E. Merbach Inorganic Chemistry, 39 (24) (2000), p5547-5552
DOI:10.1021/ic0008262 | unige:3661 | Abstract | Article HTML | Article PDF
SCO trimers as high-energy materials ? A density functional study
M.J. Mayor-Lopez, , H.P. Lüthi and K. Hegetschweiler Journal of Molecular Modeling, 6 (2) (2000), p55-64 Keywords: density functional, cyclic trimers, fragmentation reaction, activation energy
DOI:10.1007/PL00010734 | unige:3349 | Abstract | Article PDF
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, , , P. Rosa, N. Mézailles, L. Ricard, F. Mathey and P. Le Floch Journal of the American Chemical Society, 122 (49) (2000), p12227-12234
DOI:10.1021/ja002125+ | unige:3604 | Abstract | Article HTML | Article PDF
Theoretical Study of Interstellar Hydroxylamine Chemistry: Protonation and Proton Transfer Mediated by H3+
P. Boulet, F. Gilardoni, , H. Chermette and Y. Ellinger Chemical Physics, 244 (2-3) (1999), p163-174 Keywords: interstellar hydroxylamine chemistry; protonation; proton transfer
DOI:10.1016/S0301-0104(99)00151-2 | unige:2743 | Abstract | Article HTML | Article PDF
Density Functional Study of Protonated, Acetylated, and Mercurated Derivatives of Ferrocene: Mechanism of the Electrophilic Substitution Reaction
M.J. Mayor-Lopez, , B. Mannfors, and J. Organometallics, 17 (23) (1998), p4983-4991
DOI:10.1021/om980218i | unige:2758 | Abstract | Article HTML | Article PDF
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, , 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
DOI:10.1021/ic971214t | unige:2956 | Abstract | Article HTML | Article PDF
Presentation of the Section for Chemical Research (SCR) of the New Swiss Chemical Society (NSCS)
Numerical evalutation of the internal orbitally resolved chemical hardness tensor : second order chemical reactivity through thermal density functional theory
M.G. Grigorov, , N. Vulliermet, H. Chermette and J.M.J. Tronchet Journal of chemical physics, 108 (21) (1998), p8790-8798 Keywords: water | organometallic compounds | chemical reactions | density functional theory | chemical potential | tensors
DOI:10.1063/1.476325 | unige:2760 | Abstract | Article PDF | Article PS (gzipped)
Applications of Density Functional Theory to Biological Systems
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Teaching Computational Chemistry
, and H.P. Lüthi
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(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
, 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
H2 adsorption/desorption at Si(111)-(7 x 7) : a density functional study
A. Vittadini and A. Selloni Surface Science, 383 (2-3) (1997) Keywords: chemisorption | density functional calculations | hydrogen | low index single crystal surfaces | models of surface chemical reactions | silicon | solid-gas interfaces | thermal desorption
DOI:10.1016/S0039-6028(97)00251-3 | unige:2780 | Abstract | Article PDF
First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si4+/(Al3+,H+) substitutions
L. Campana, A. Selloni, and A. Goursot Il Nuovo Cimento D, 19 (11) (1997), p1649-1655 unige:2781
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 Keywords: hydrogen neutral atoms | hydrogen neutral molecules | dissociation energies | ab initio calculations | density functional theory | atom-molecule reactions | positive ions
DOI:10.1063/1.474180 | unige:2783 | Abstract | Article PDF | Article PS (gzipped)
Trans- and cis- water reactivities in d6 octahedral ruthenium(II) pentaaqua complexes : experimental and density functional theory studies
N. Aebischer, E. Sidorenkova, M. Ravera, G. Laurenczy, D. Osella, and A.E. Merbach Inorganic Chemistry, 36 (26) (1997), p6009-6020
DOI:10.1021/ic970783y | unige:2792 | Abstract | Article HTML | Article PDF
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
, O. Parisel, Y. Ellinger and Journal of Physical Chemistry A, 101 (42) (1997), p7818-7825
DOI:10.1021/jp970586k | unige:2795 | Abstract | Article HTML | Article PDF
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 European Journal of Medicinal Chemistry, 32 (4) (1997), p279-299 Keywords: HEPT; HIV; TSAR; CATALYST; reverse transcriptase; neural network
DOI:10.1016/S0223-5234(97)89081-2 | unige:2798 | Abstract | Article PDF
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 Keywords: theoretical study | density functional method | historical aspects | coordination bond | application | electronic structure | iron
unige:2818
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
DOI:10.1016/0301-0104(95)00430-0 | unige:2820 | Abstract | Article PDF
How much correlation can we expect to account for in density functional calculations ? Case studies of electrostatic properties of small molecules
, P. Jaber, P. Gulbinat and
in "Strategies and Applications in Quantum Chemistry"
(Y. Ellinger and M. Defranceschi, eds.), Kluwer, Dordrecht,
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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
DOI:10.1021/j100015a046 | unige:2840 | Abstract | Article PDF
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
DOI:10.1103/PhysRevA.52.3704 | unige:2847 | Abstract | Article PDF
Enantioselective hydrogenation of α -ketoesters : a molecular view on the enantio-differentiation
A. Baiker, T. Mallat, B. Minder, O. Schwalm, K.E. Simons and
in "Chiral Reactions in Heterogeneous Catalysis"
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Chemical reactivity and molecular shape interactions
, D. Stussi and
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The challenge of visualizing microscopic molecular worlds in chemical education
, A. Deloff, O. Schwalm, and P. Flükiger
in "University education uses of visualization in scientific computing"
North-Holland, Amsterdam,
(1994), p9-24
Visualization in computational chemistry
, A. Deloff and P. Flükiger SPEEDUP, 8 (1) (1994), p63-70
Enantioselective hydrogenation of a-ketoesters over Pt/alumina modified with cinchonidine : theoretical investigation of the substrate-modifier interaction
O. Schwalm, B. Minder, and A. Baiker Catalysis Letters, 23 (3-4) (1994), p271-279
DOI:10.1007/BF00811362 | Abstract | Article PDF
1993
Computer-aided design of organometallic compounds : a semi-empirical approach of their structure and reactivity
, F. Savary, D. Stussi and
in "Computers and applied chemistry"
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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 Organometallics, 12 (1) (1993), p47-55
DOI:10.1021/om00025a013 | Abstract | Article PDF
1992
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
DOI:10.1103/PhysRevB.46.4348 | Abstract | Article PDF
An EPR and ab initio study of a phosphaalkene radical anion and comparison with other phosphorus-containing radical ions
, G. Terron, A. Jouaiti, P. Tordo and Y. Ellinger Bulletin of Magnetic Resonance, 14 (1-4) (1992), p229-233
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, , S. Nour, and M. Wermeille Inorganic Chemistry, 31 (24) (1992), p5056-5060
DOI:10.1021/ic00050a025 | Abstract | Article PDF
Experimental and theoretical investigation of asymmetric induction in the synthesis of disubstituted cyclohexadienes via chiral benzene chromium complexes
G. Bernardinelli, , C. Dupré, E.P. Kündig, D. Stussi and Chimia, 46 (4) (1992), p126-129 unige:2932 | Abstract
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, and C. Daul Helvetica Chimica Acta, 74 (6) (1991), p1247-1263
DOI:10.1002/hlca.19910740613 | Abstract | Article PDF
Modeling of organometallic reactivity using a combination of extended Hueckel and molecular graphics techniques
, P. Flükiger, and E.P. Kündig Studies in Physical and Theoretical Chemistry, 71 (1990), p313-321
