Tomasz A. Wesolowski
Department of Physical Chemistry
University of Geneva

Publications

2012


  • First-Principles Simulation of Absorption Bands of Fluorenone in Zeolite L

    Xiuwen Zhou Tomasz A. Wesolowski, Gloria Tabacchi, Ettore Fois, Gion Calzaferri, Andre Devaux Phys. Chem. Chem. Phys. , xx, accepted (2012)

  • Exact non-additive kinetic potentials in realistic chemical systems

    P. de Silva and T.A. Wesolowski, J. Chem. Phys. , 136, 094110 (2012)

  • Revealing the bonding pattern from the molecular electron density using Single Exponential Decay Detector (SEDD): an orbital-free alternative to the Electron Localization Function (ELF)

    P. de Silva, Jacek Korchowiec, and T.A. Wesolowski, ChemPhysChem, 13, 3462(2012)

  • Pure-state non-interacting v-representability of electron densities from Kohn-Sham calculations with finite basis sets

    P. de Silva, T.A. Wesolowski, Physical Review A, 85, 032518 (2012)


    • 2011


  • Optimizing Sensitization Processes in Dinuclear Luminescent Lanthanide Oligomers: Selection of Rigid Aromatic Spacers

    J.-F. Lemonnier, L. Guénée, C.Beuchat, T.A. Wesolowski, P. Mukherjee, D.H. Waldeck, K.A. Gogick, S. Pethoud, C. Piguet Journal of American Chemical Society, 133 (2011) 16219-16234.

  • Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments

    Georgios Gradelos and Tomasz A. Wesolowski, Journal of Physical Chemistry A , 115 (2011) 10018-10026.

  • Self-consistency in Frozen-Density Embedding Theory Based Calculations

    Francesco Aquilante and Tomasz A. Wesolowski, Journal of Chemical Physics, 135 (2011) 084120.

  • Comment on: "Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds" [Fux et al., J. Chem. Phys., vol. 132 164101 (2010).]

    Tomasz A. Wesolowski, Journal of Chemical Physics, 135(2011) 027101.

  • Embedding vs supermolecular strategies in evaluating the hydrogen-bonding-induced shifts of excitation energies

    Georgios Fradelos, Jesse J. Lutz, Tomasz A. Wesolowski, Piotr Piecuch, and Marta Wloch Journal of Chemical Theory and Computations, 7 (2011) 1647-1666.

  • 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

    Georgios Fradelos, Jesse J. Lutz, Tomasz A. Wesolowski, Piotr Piecuch, and Marta Wloch Progress in Theoretical Chemistry and Physics, Vol. 22, (2011) 219-266.

  • Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153

    Xiuwen Zhou, Jakub W. Kaminski, Tomasz A. Wesolowski Phys. Chem. Chem. Phys. , 13 (2011) 10565-10576 (special issue on Multilevel Modelling).

  • The importance of going beyond Coulombic potential in embedding calculations for molecular properties: the case of iso-g for biliverdin in protein-like environment

    Georgios Fradelos and Tomasz A. Wesolowski Journal of Chemical Theory and Computations, 7 (2011) 213.


    • 2010


  • 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, Tomasz A. Wesolowski, C.M. Jensen, Journal of Physical Chemistry C , 114 (2010) 15516-15521.

  • Modeling solvatochromic shifts using the orbital-free embedding potential at statistically-mechanically averaged solvent density

    Jakub W. Kaminski, Sergey Gusarov, Andriy Kovalenko, Tomasz A. Wesolowski Journal of Physical Chemistry A , 114 (2010) 6082.


    • 2009


  • Physical Chemistry at the University of Geneva

    H. Hagemann, T.A. Wesolowski, T. Berclaz, L. Gagliardi, M. Geoffroy, A. Hauser, H. Bill, A. Buchs, F. Gulacar, E.E.C. Lucken, J. Weber, E. Vauthey, CHIMIA, 63 (2009) 807-815.

  • The cooperative effect of hydrogen-bonded chains in the environment of a p->p* chromophore

    Georgios Fradelos, Jakub W. Kaminski, Samuel Leutwyler, Tomasz A. Wesolowski Journal of Physical Chemistry A , 113 (2009) 9766-9771.

  • Orbital-free embedding effective potential in analytically solvable cases

    Andreas Savin, Tomasz A. Wesolowski Progress in Theoretical Chemistry and Physics, 19 (2009) 327-339.

  • Orbital-free effective embedding potential: Density-matrix functional theory case

    Katarzyna Pernal, Tomasz A. Wesolowski Intl. J. Quant. Chem. 109 (2009) 2520

  • Linearized Orbital-Free Embedding Potential in Self-Consistent Calculations

    Marcin Dulak, Jakub W. Kaminski, and Tomasz A. Wesolowski, Intl. J. Quant. Chem. 109 (2009) 1886.

    • 2008

  • Orbital-free effective embedding potential at nuclear cusps URL: http://link.aip.org/link/?JCP/129/074107 DOI: 10.1063/1.2969814

    J.-M. Garcia Lastra, Jakub W. Kaminski, and Tomasz A. Wesolowski, J. Chem. Phys. 129 (2008) 074107.

  • 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. Sorby, B.C. Hauback, G. Severa, and C.M. Jensen J. Phys. Chem. A 112 (2008) 7551-7555.

  • The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons

    Yves A. Bernard, Marcin Dulak, Jakub W. Kaminski, and Tomasz A. Wesolowski, J. Phys. A. 41 (2008) 055302.

  • Embedding a multi-determinantal wavefunction in orbital-free environment.

    T.A. Wesolowski, Phys. Rev.A. 77 (2008) 012504.


    • 2007

  • 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 , 153-202.

  • Equilibrium geometries of non-covalently bound intermolecular complexes derived from subsystem formulation of density functional theory

    M. Dulak, J. Kaminski, and T.A. Wesolowski, Journal of Chemical Theory and Computation 3 (2007) 735-745.

  • Interaction energies in non-covalently bound intermolecular complexes derived using subsystem formulation of density functional theory

    M. Dulak and T.A. Wesolowski, Journal of Molecular Modeling 13 (2007) 631-642.

  • Comment on: "On the original proof by reductio ad absurdum of the Hohenberg-Kohn Theorem for many-electron Coulomb systems" [E.S. Kryachko, Intl. J. Quant. Chem 103 (2005) 818-823]

    W. Szczepanik, M. Dulak, and T.A. Wesolowski, Intl. J. Quant. Chem. 107 (2007) 762-763.

    • 2006

  • Non-linearity of the bi-functional of the non-additive kinetic energy: numerical consequences in orbital-free embedding calculations

    M. Dulak and T.A. Wesolowski, Journal of Chemical Theory and Computation 2 (2006) 1538-1543.

  • One-electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modeling of Complex Polyatomic Systems

    T.A. Wesolowski, Computational Chemistry: Reviews of Current Trends - Vol. 10 World Scientific, 2006, pp. 1-82.

  • Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites

    M. Zbiri, C. Daul, and T.A. Wesolowski, Journal of Chemical Theory and Computation 2 (2006) 1106-1111.

  • On the charge-leak problem in orbital-free embedding calculations

    M. Dulak, T.A. Wesolowski, J. Chem. Phys. 124 (2006) 164101.

  • Water trapped in dibenzo-18-crown-6: theoretical and spectroscopic (IR, Raman) studies.

    M. Dulak, R. Bergougnant, K.M. Fromm, H.R. Hagemann, A.Y. Robin, and T.A. Wesolowski, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 64 (2006) 532-548.

  • 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, J. Phys.: Condens. Matter, 18 (2006) 1519-1534.

  • Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory

    R. Kevorkiants, M. Dulak, T.A. Wesolowski, J. Chem. Phys. 124 (2006) 024104.

  • Mechanism of Nitrate Reduction by Desulfovibrio desulfuricans Nitrate Reductase - A Theoretical Investigation

    M. Leopoldini, N. Russo, M. Toscano, M. Dulak, T.A. Wesolowski, Chem. Eur. J. 12 (2006) 2532-2541.

    • 2005

  • 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, L. Visscher, J. Chem. Phys. 123 (2005) 174104.

  • 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) 1442-1444.

  • Study of Mn2+-doped fluoroperovskites by means of the Kohn-Sham Constrained Electron Density embedding formalism.

    J.M. Garcia-Lastra,T.Wesolowski, M.T. Barriuso, J.A. Aramburu, and M. Moreno, Lecture Series on Computer and Computational Sciences, 4 (2005) 1445-1449.

  • Multi-level Computer Simulations of Condensed Matter Based on Subsystem Formulation of Density Functional Theory.

    T.A. Wesolowski, Lecture Series on Computer and Computational Sciences, 4 (2005) 748-750.

  • Modeling solvent effects on electron spin resonance hyperfine couplings by frozen-density embedding.

    J. Neugebauer, M.J. Louwerse, P. Belanzoni, T.A. Wesolowski, E. J. Baerends, J. Chem. Phys. 123 (2005) 114101.

  • 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) 282-288.

  • An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

    J. Neugebauer, C.R. Jacob, T.A. Wesolowski, E.J. Baerends, J. Phys. Chem. A. 109 (2005) 7805.

  • 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 7-8 (2005) 488-492.

  • 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. Gudel, T.A. Wesolowski, M. Zbiri, Inorganic Chemistry 44 (2005) 2954.

  • Approximating the kinetic energy functional Ts[rho]: lessons from four-electron systems.

    T.A. Wesolowski, Mol. Phys. 103 (2005) 1165-1167. (Handy special issue)

  • The merits of the frozen-density embedding scheme to model solvatochromic shifts.

    J. Neugebauer, M.J. Louwerse, E.J. Baerends, T.A. Wesolowski, J. Chem. Phys. 122 (2005) 094115

  • The basis set effect on the results of the minimization of the total energy bifunctional E[rhoA,rhoB].

    M. Dulak and T.A. Wesolowski, Int. J. Quantum Chem. 101 (2005) 543-549.

  • Theoretical study of neutral and cationic complexes involving phenol.

    F. Tran and T.A. Wesolowski, Int. J. Quantum Chem. 101 (2005) 854-859.

    • 2004

  • Pi-stacking behavior of selected nitrogen-containing PAHs.

    F. Tran, B. Almeddine, T.A. Jenny, and T.A. Wesolowski, J. Phys. Chem. A 108 (2004) 9155-9160

  • Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals.

    M. Zbiri, M. Atanasov, C. Daul, J.-M. Garcia Lastra, and T.A. Wesolowski, Chem. Phys. Lett. 397 (2004) 441-446

  • Hydrogen-bonding induced shifts of the excitation energies in nucleic acid bases: an interplay between electrostatic- and electron density overlap effects.

    T.A. Wesolowski, J. Am. Chem. Soc. 126 (2004) 11444-11445.

  • 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, Helv. Chim. Acta 87 (2004) 1748-1766.

  • Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes

    M. Brynda, T.A. Wesolowski, and K. Wojciechowski, J. Phys. Chem. A 108 (2004) 5091-5099.

  • Applications of the orbital-free embedding formalism to study the environment-induced changes in the electronic structure of molecules in condensed phase.

    T.A. Wesolowski, Lecture Series in Computer and Computational Studies 1 (2004) 1046-1050.

  • Quantum Chemistry "Without Orbitals" - An Old Idea and Recent Developments.

    T.A. Wesolowski, CHIMIA 58 (2004) 311-315.

  • Generalization of the Kohn-Sham Equations with Constrained Electron Density (KSCED) Formalism and its Time-Dependent Response Theory Formulation.

    M. Casida and T.A. Wesolowski, Int. J. Quantum Chem. 96 (2004) 577-588.

    • 2003

  • 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 (2003) 10607-10613.

  • A Highly Configurationally Stable [4]Heterohelicenium Cation

    C. Herse, D. Bas, F.C. Krebs, T. Burgi, J. Weber, T.A. Wesolowski, B.W. Laursen, J. Lacour, Angewandte Chimie Intl. Ed. 42 (2003) 3162-3166.

  • Density Functional Study of a Helical Organic Cation

    D. Bas, P.-Y. Morgantini, J. Weber, T.A. Wesolowski, CHIMIA 87 (2003) 173-174.

  • 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 (2003) 2537-2543.

  • Gradient-free and gradient-dependent approximations in the total energy bi-functional for weakly overlapping electron densities.

    T.A. Wesolowski and F. Tran, J. Chem. Phys. 118 (2003) 2072-2080.

  • An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation.

    P. Seuret, F. Cicora, T. Ohta, P. Doppelt, P. Hoffmann, J. Weber, and T.A. Wesolowski, Phys. Chem. Chem. Phys. 5 (2003) 268-274.

    • 2002

  • Development of Novel Computational Strategies to Match the Challenges of Supramolecular Chemistry, Biochemistry, and Materials Science

    T.A. Wesolowski, CHIMIA 56 (2002) 707-711.

  • 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, J. Phys. Chem. B. 106 (2002) 8689-8696.

  • 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, Chem.Phys.Lett. 360 (2002) 209-216.

  • Link between the kinetic- and exchange-energy functionals in the generalized gradient approximation.

    F. Tran and T.A. Wesolowski, Int. J. Quantum Chem. 89 (2002) 441-446.

  • Comment on: "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles" Phys. Rev. Lett., 86 (2001) p.5954 by Kluener et al.

    T.A. Wesolowski, Phys. Rev. Lett. 88 (2002) 209701.

  • Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexes.

    T.A. Wesolowski, P.-Y. Morgantini, and J. Weber, J. Chem. Phys. 116 (2002) 6411.

  • 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. I, Part III. V. Barone, A. Bencini, and P. Fantucci, Eds. Proceedings of the DFT99 Conference, Rome, Italy, September 6-10th, 1999, World Scientific, 2002, pp. 371-386

    2001

  • 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, J. Chem. Phys. 115 (2001) 4791.

  • Theoretical Study of the Benzene Dimer Using the Density Functional Theory Formalism Based on Electron Density Partitioning.

    F. Tran., J. Weber, and T.A. Wesolowski, Helvetica Chimica Acta 84 (2001) 1489.

  • 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 vol. 135", Zeolites and Mesoporous materials at the Dawn of 21st Century Al. Galarneau, F. Di Renzo, F. Fujala, and J. Vedrine Eds. Elsevier 2001

    2000

  • 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, J. Comput. Chem., 21 (2000) 1554.

  • 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, J. Chem. Phys. 113, (2000) 1666.

    • 1999

  • 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, Chem. Phys. Lett. 311 (1999) 87.

  • Study of the physisorption of CO on the MgO(100) surface using the approach of Kohn-Sham equations with constrained electron density.

    T.A. Wesolowski, N. Vulliermet, and J. Weber, J. Mol. Structure (THEOCHEM) 458 (1999) 151.

    • 1998

  • 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, J. Chem. Phys. 108 (1998) 6078.

  • Theoretical study of the physisorption of CO on metal oxide surfaces using the KSCED-DFT approach. N. Vulliermet, T.A. Wesolowski, and J. Weber, Coll. Czech. Acad. Sci. 63 (1998) 1447.
  • 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., pp.85-132 Oxford University Press (1998)

    • 1997

  • Calculations of chemical processes in solution by density functional and other quantum mechanical techniques.

    R.P. Muller, T. Wesolowski, and A. Warshel, In: Density functional methods: Applications in chemistry and materials science., M. Springborg, ed. John Wiley and Sons, Ltd. (1997) pp.189-206

  • Density Functional Theory with approximate kinetic energy functionals applied to hydrogen bonds.

    T.A. Wesolowski, J. Chem. Phys. 106 (1997) 8516.

  • 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, Intl. J. Quant. Chem. 61 (1997) 303.

  • A comparative study of weak van der Waals complexes using Density Functional Theory: The importance of an accurate exchange-correlation density at high density gradients.

    T.A. Wesolowski, O. Parisel, Y. Ellinger, and J. Weber, J. Phys. Chem. A, 101 (1997) 7818.

    • 1996

  • Ab-initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution.

    T.A. Wesolowski, R. Muller, and A. Warshel, J. Phys. Chem. 100 (1996) 15444.

  • 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, Chem. Phys. Lett., 248 (1996) 71.

  • 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, J. Chem. Phys. 105 (1996) 9182.

    • 1994

  • Free Energy Perturbation Calculations of Solvation Free Energy Using Frozen Density Functional Approach.

    T.A. Wesolowski and A. Warshel, J. Phys. Chem. 98 (1994) 5183.

    • 1993

  • Frozen Density Functional Approach for ab-initio Calculations of Solvated Molecules.

    T.A. Wesolowski and A. Warshel J. Phys. Chem. 97 (1993) 8050.

    • 1992

  • Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach.

    N. Vaidehi, T.A. Wesolowski, and A. Warshel, J. Chem. Phys. 97 (1992) 4264.

    • 1991

  • A Discrete vs. Continuum Model of Electronic Polarization in Proteins.

    T.A. Wesolowski Intl. J. Modern Physics C, 2 (1991) 531.

  • Estimation of free energy systematic errors of globular proteins surrounded by finite water clusters.

    T.A. Wesolowski Molecular Simulation 6 (1991) 175.

    • 1990

  • Organization of polar groups of 9kd calbindin around Ca2+ ions bound to the protein: a microdielectric study.

    T.A. Wesolowski, G. Boguta, and A. Bierzynski Protein Engineering, 4 (1990) 121.

    • List of Publications

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