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Physical chemistry at the University of Geneva Hagemann, Hans-Rudolf; Wesolowski, Tomasz Adam; Berclaz, Théo; Gagliardi, Laura; ... Vauthey, Eric 2009
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The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites Corminboeuf, Anne-Clémence; Tran, Fabien; Weber, Jacques 2006
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Applied density functional theory and the deMon Codes 1964 to 2004 : the first 40 years Salahub, D.R.; Goursot, Annick; Weber, Jacques; Köster, A.M.; Vela, A. 2005
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Vibrational and electronic circular dichroism of Δ-TRISPHAT [tris(tetrachlorobenzenediolato)phosphate(V)] anion Bas, Delphine; Buergi, Thomas; Lacour, Jérôme; Vachon, Jérôme; Weber, Jacques 2005
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Tuning facial-meridional isomerisation in monometallic nine-coordinate lanthanide complexes with unsymmetrical tridentate ligands Le Borgne, Thierry; Altmann, Peter; André, Nicolas; Bünzli, Jean-Claude G.; ... Piguet, Claude 2004
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Induced magnetic fields in aromatic [n]-annulenes-interpretation of NICS tensor components Corminboeuf, Anne-Clémence; Heine, Thomas; Seifert, Gotthard; Schleyer, Paul von Ragué; Weber, Jacques 2004
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[CpRu((R)-Binop-F)(H2O)][SbF6], a New Fluxional Chiral Lewis Acid Catalyst: Synthesis, Dynamic NMR, Asymmetric Catalysis, and Theoretical Studies Alezra, Valérie Camille Viviane; Bernardinelli, Gérald Hugues; Corminboeuf, Anne-Clémence; Frey, Urban; ... Weber, Jacques 2004
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Calculated volume and energy profiles for water exchange on t2g6 rhodium(III) and iridium(III) hexaaquaions : conclusive evidence for an Ia mechanism De Vito, David; Weber, Jacques; Merbach, André E. 2004
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Unusual regio- and enantioselective [1,2]-Stevens rearrangement of a spirobi[dibenzazepinium] cation Vial, Laurent; Gonçalves, Maria-Héléna; Morgantini, Pierre-Yves; Weber, Jacques; ... Lacour, Jérôme 2004
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Connecting Terminal Carboxylate Groups in Nine-Coordinate Lanthanide Podates: Consequences on the Thermodynamic, Structural, Electronic, and Photophysical Properties Senegas, Jean-Michel; Bernardinelli, Gérald Hugues; Imbert, Daniel; Bünzli, Jean-Claude G.; ... Piguet, Claude 2003
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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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Clusters of alkali and alkaline earth metals : a new synthetic approach, single crystal structures, theoretical calculations and potential applications Fromm, K.M.; Gueneau, E.D.; Bernardinelli, Gérald Hugues; Goesmann, H.; ... Chermette, Henry 2003
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Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts Heine, Thomas; Schleyer, Paul von Ragué; Corminboeuf, Anne-Clémence; Seifert, Gotthard; ... Weber, Jacques 2003
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Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies Corminboeuf, Anne-Clémence; Carnal, Fabrice; Weber, Jacques; Chovelon, Jean-Marc; Chermette, Henry 2003
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The solution structure of homotrimetallic lanthanide helicates investigated with novel model-free multi-centre paramagnetic NMR methods Ouali, Nadjet; Rivera, Jean-Pierre; Morgantini, Pierre-Yves; Weber, Jacques; Piguet, Claude 2003
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The Change of Aromaticity along a Diels-Alder Reaction Path Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques 2003
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Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques 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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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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Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4 Renold, S.; Heine, Thomas; Weber, Jacques; Meier, P.F. 2003
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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 Ouali, Nadjet; Bocquet, Bernard; Rigault, Stéphane; Morgantini, Pierre-Yves; ... Piguet, Claude 2002
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29Si NMR chemical shifts of silane derivatives Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques 2002
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First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays Trave, Andrea; Selloni, Annabella; Goursot, Annick; Tichit, Didier; Weber, Jacques 2002
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How much correlation can we expect to account for in density functional calculations ? Case studies of electrostatic properties of small molecules Weber, Jacques; Jaber, P.; Gulbinat, P.; Morgantini, Pierre-Yves 2002
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Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study Boulet, Pascal; Baiker, Alfons; Chermette, Henry; Gilardoni, François; ... Weber, Jacques 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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Aromatic bent-core liquid crystals : an opportunity for introducing terdentate binding units into mesophases Nozary, Homayoun; Rivera, Jean-Pierre; Tissot, Paul; Piguet, Claude; ... Guillon, Daniel 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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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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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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Development of a tight-binding treatment for zeolites Elstner, M.; Goursot, Annick; Hajnal, Z.; Heine, Thomas; 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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Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene. An experimental and theoretical study for astrochemical applications Chillier, Xavier; Boulet, P.; Chermette, Henry; Salama, F.; Weber, Jacques 2001
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DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states Boulet, P.; Buchs, M.; Chermette, Henry; Daul, Claude; ... Weber, Jacques 2001
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Photochemistry of the CpNiNO complex. A theoretical study using density functional theory Boulet, P.; Chermette, Henry; Weber, Jacques 2001
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Performance of DFT for 29Si NMR chemical shifts of silanes Heine, Thomas; Goursot, Annick; Seifert, G.; Weber, Jacques 2001
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DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable states Boulet, P.; Buchs, M.; Chermette, Henry; Daul, Claude; ... Weber, Jacques 2001
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Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism Boulet, P.; Chermette, Henry; Daul, Claude; Gilardoni, F.; ... Zuber, G. 2001
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Extended Rodlike Polyaromatic Receptors with Bent Tridentate Units Complexed to Lanthanide Metal Ions Nozary, Homayoun; Piguet, Claude; Rivera, Jean-Pierre; Tissot, Paul; ... Bünzli, Jean-Claude G. 2000
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Correlating the molecular electrostatic potentials of some organic peroxides with their antimalarial activities Jefford, Charles W.; Grigorov, Martin; Weber, Jacques; Lüthi, Hans P.; Tronchet, Jean M.J. 2000
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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) Fromm, Katharina M.; Bernardinelli, Gérald Hugues; Mayor-López, Maria José; Weber, Jacques; Goesmann, Helmut 2000
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Reply to comment on "Theoretical study of interstellar hydroxylamine chemistry : protonation and proton transfer mediated by H+3" Boulet, P.; Gilardoni, F.; Weber, Jacques; Chermette, Henry; Ellinger, Yves 2000
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Progresses towards the advanced computational chemistry of increasingly complex systems Weber, Jacques 2000
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SCO trimers as high-energy materials ? A density functional study Mayor-Lopez, Maria J.; Weber, Jacques; Lüthi, Hans P.; Hegetschweiler, Kaspar 2000
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Coupled-cluster calculations on ferrocene and its protonated derivatives : the final word on the mechanism of protonation of ferrocene ? Mayor-Lopez, M.J.; Lüthi, H.P.; Koch, H.; Morgantini, Pierre-Yves; Weber, Jacques 2000
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Can octahedral t2g6 complexes substitute associatively ? The case of the isoelectronic ruthenium(II) and rhodium(III) hexaaquaions De Vito, D.; Sidorenkova Cruz Gonzalez, Elena; Rotzinger, F.P.; Weber, Jacques; Merbach, A.E. 2000
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A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(h6-benzene)ruthenium(II)p-toluenesulfonate using density functional theory Gilardoni, François; Weber, Jacques; Hauser, Andreas; Daul, Claude 1999
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