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Calculations of the conformational properties of acyclonucleosides: Part 2. Comparison of active and nonactive compounds Wesolowski, Tomasz Adam; Godzik, A.; Geller, M. 1988
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Animation: a useful tool for protein molecular dynamicists, applied to hydrogen bonds in the active site of elastase Swanson, Stanley M.; Wesolowski, Tomasz Adam; Geller, Maciej; Meyer, Edgar F. 1989
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Organization of polar groups of 9 kd calbindin around Ca2+ ions bound to the protein: a microdielectric study Wesolowski, Tomasz Adam; Boguta, Grzegorz; Bierzynski, Andrzej 1990
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Estimation of free energy systematic errors of globular proteins surrounded by finite water clusters Wesolowski, Tomasz Adam 1991
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A Discrete vs. Continuum Model of Electronic Polarization in Proteins Wesolowski, Tomasz Adam 1991
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Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach Vaidehi, N.; Wesolowski, Tomasz Adam; Warshel, Arieh 1992
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Frozen Density Functional Approach for ab-initio Calculations of Solvated Molecules Wesolowski, Tomasz Adam; Warshel, Arieh 1993
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Ab Initio free Energy Perturbation Calculations of Solvation Free Energy Using Frozen Density Functional Approach Wesolowski, Tomasz Adam; Warshel, Arieh 1994
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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 Wesolowski, Tomasz Adam; Chermette, Henry; Weber, Jacques 1996
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Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting molecules Wesolowski, Tomasz Adam; Weber, Jacques 1996
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Ab-initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution Wesolowski, Tomasz Adam; Muller, Richard P.; Warshel, Arieh 1996
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Calculations of chemical processes in solution by density-functional and other quantum-mechanical techniques Muller, Richard P.; Wesolowski, Tomasz Adam; Warshel, Arieh 1997
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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 Wesolowski, Tomasz Adam; Parisel, Olivier; Ellinger, Yves; Weber, Jacques 1997
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Density Functional Theory with approximate kinetic energy functionals applied to hydrogen bonds Wesolowski, Tomasz Adam 1997
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Kohn-Sham equations with constrained electron density : the effect of various kinetic energy functional parametrizations on the ground state molecular properties Wesolowski, Tomasz Adam; Weber, Jacques 1997
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Theoretical study of the physisorption of CO on metal oxide surfaces using the KSCED-DFT approach Vulliermet, Nathalie; Wesolowski, Tomasz Adam; Weber, Jacques 1998
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Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes Wesolowski, Tomasz Adam; Ellinger, Yves; Weber, Jacques 1998
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Study of the physisorption of CO on the MgO(110) surface using the approach of Kohn-Sham equations with constrained electron density Wesolowski, Tomasz Adam; Vulliermet, Nathalie; Weber, Jacques 1998
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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 Wesolowski, Tomasz Adam 1999
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Constraining the Electron Densities in DFT Method as an Effective Way for Ab Initio Studies of Metal-Catalyzed reactions Hong, Gongyi; Strajbl, Marek; Wesolowski, Tomasz Adam; Warshel, Arieh 2000
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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)] Wesolowski, Tomasz Adam 2000
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Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning Tran, Fabien; Weber, Jacques; Wesolowski, Tomasz Adam 2001
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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 Wesolowski, Tomasz Adam; Goursot, Annick; Weber, Jacques 2001
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Properties of CO adsorbed in ZSM5 Zeolite. Density Functional Theory Study Using the Embedding Scheme Based on Electron Density Partitioning Wesolowski, Tomasz Adam; Goursot, Annick; Weber, Jacques 2001
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Development of Novel Computational Strategies to Match the Challenges of Supramolecular Chemistry, Biochemistry, and Materials Science Wesolowski, Tomasz Adam 2002
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Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic-energy functional Tran, Fabien; Wesolowski, Tomasz Adam 2002
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Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystems Wesolowski, Tomasz Adam; Weber, Jacques 2002
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Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical Study Tran, Fabien; Weber, Jacques; Wesolowski, Tomasz Adam; Cheikh, Frikia; ... Pauzat, Françoise 2002
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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. Wesolowski, Tomasz Adam 2002
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Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexes Wesolowski, Tomasz Adam; Morgantini, Pierre-Yves; Weber, Jacques 2002
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Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient Approximation Tran, Fabien; Wesolowski, Tomasz Adam 2002
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Density Functional Study of a Helical Organic Cation Bas, Delphine; Morgantini, Pierre-Yves; Weber, Jacques; Wesolowski, Tomasz Adam 2003
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An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation Seuret, Patrick; Cicoira, F.; Ohta, T.; Doppelt, P.; ... Wesolowski, Tomasz Adam 2003
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Exact inequality involving the kinetic energy functional Ts[rho] and pairs of electron densities Wesolowski, Tomasz Adam 2003
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A Highly Configurationally Stable [4]Heterohelicenium Cation Herse, Christelle; Bas, Delphine; Krebs, Frederik C.; Buergi, Thomas; ... Lacour, Jérôme 2003
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A Highly Configurationally Stable [4]Heterohelicenium Cation Herse, Christelle; Bas, Delphine; Krebs, Frederik C.; Buergi, Thomas; ... Lacour, Jérôme 2003
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Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities Wesolowski, Tomasz Adam; Tran, Fabien 2003
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Density functional theory study of homologous organometallic molecules of the [RhXL2]2 (X=Cl, Br, or I); L=CO, PH3, or PF3) type Seuret, Patrick; Weber, Jacques; Wesolowski, Tomasz Adam 2003
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Pi-Stacking Behavior of Selected Nitrogen-Containing PAHs Tran, Fabien; Alameddine, Bassam; Jenny, Titus A.; Wesolowski, Tomasz Adam 2004
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Hydrogen-Bonding-Induced Shifts of the Excitation Energies in Nucleic Acid Bases: An Interplay between Electrostatic and Electron Density Overlap Effects Wesolowski, Tomasz Adam 2004
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Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations inchloroelpasolite crystals Zbiri, Mohamed; Atanasov, Mihail; Daul, Claude; Garcia-Lastra, Juan Maria; Wesolowski, Tomasz Adam 2004
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Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes Brynda, Marcin; Wesolowski, Tomasz Adam; Wojciechowski, Kamil 2004
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Quantum Chemistry "Without Orbitals" - An Old Idea and Recent Developments Wesolowski, Tomasz Adam 2004
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Comparative Infra-Red, Raman, and Natural Bond Orbital Analyses of King's Sultam Hagemann, Hans-Rudolf; Dulak, Marcin; Chapuis, Christian; Wesolowski, Tomasz Adam; Jurczak, Janusz 2004
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Generalization of the Kohn-Sham Equations with Constrained Electron Density (KSCED) Formalism and its Time-Dependent Response Theory Formulation Casida, Mark E.; Wesolowski, Tomasz Adam 2004
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Study of Mn2+-doped fluoroperovskites by means of the Kohn-Sham Constrained Electron Density embedding formalism Garcia-Lastra, J.M.; Wesolowski, Tomasz Adam; Barriuso, M.T.; Aramburu, J.A.; Moreno, M. 2005
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Adaptive grid technique for computer simulations of condensed matter using orbital-free embedding formalism Dulak, Marcin; Wesolowski, Tomasz Adam 2005
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One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase Dulak, Marcin; Kevorkyants, Ruslan; Tran, Fabien; Wesolowski, Tomasz Adam 2005
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An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151 Neugebauer, Johannes; Jacob, Christoph R.; Wesolowski, Tomasz Adam; Baerends, Evert Jan 2005
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Ground States, Excited States, and Metal-Ligand Bonding in Rare Earth Hexachloro Complexes: A DFT-Based Ligand Field Study Atanasov, Mihail; Daul, Claude; Güdel, Hans U.; Wesolowski, Tomasz Adam; Zbiri, Mohamed 2005
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