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 TitleAuthors / EditorsDate
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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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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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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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