Weber, Jacques

 
 
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2003

Scientific Articles

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A Highly Configurationally Stable [4]Heterohelicenium CationHerse, Christelle; Bas, Delphine; Krebs, Frederik C.; Buergi, Thomas; ... Lacour, Jérôme
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A Highly Configurationally Stable [4]Heterohelicenium CationHerse, Christelle; Bas, Delphine; Krebs, Frederik C.; Buergi, Thomas; ... Lacour, Jérôme
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An experimental and theoretical study of [RhCl(PF3)2]2 fragmentationSeuret, Patrick; Cicoira, F.; Ohta, T.; Doppelt, P.; ... Wesolowski, Tomasz Adam
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Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical ShiftsHeine, Thomas; Schleyer, Paul von Ragué; Corminboeuf, Anne-Clémence; Seifert, Gotthard; ... Weber, Jacques
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Clusters of alkali and alkaline earth metals : a new synthetic approach, single crystal structures, theoretical calculations and potential applicationsFromm, K.M.; Gueneau, E.D.; Bernardinelli, Gérald Hugues; Goesmann, H.; ... Chermette, Henry
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Connecting Terminal Carboxylate Groups in Nine-Coordinate Lanthanide Podates: Consequences on the Thermodynamic, Structural, Electronic, and Photophysical PropertiesSenegas, Jean-Michel; Bernardinelli, Gérald Hugues; Imbert, Daniel; Bünzli, Jean-Claude G.; ... Piguet, Claude
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Density Functional Study of a Helical Organic CationBas, Delphine; Morgantini, Pierre-Yves; Weber, Jacques; Wesolowski, Tomasz Adam;
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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) typeSeuret, Patrick; Weber, Jacques; Wesolowski, Tomasz Adam;
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Evaluation of aromaticity: A new dissected NICS model based on canonical orbitalsCorminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques;
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Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4Renold, S.; Heine, Thomas; Weber, Jacques; Meier, P.F.;
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Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT StudiesCorminboeuf, Anne-Clémence; Carnal, Fabrice; Weber, Jacques; Chovelon, Jean-Marc; Chermette, Henry
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The Change of Aromaticity along a Diels-Alder Reaction PathCorminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques;
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The solution structure of homotrimetallic lanthanide helicates investigated with novel model-free multi-centre paramagnetic NMR methodsOuali, Nadjet; Rivera, Jean-Pierre; Morgantini, Pierre-Yves; Weber, Jacques; Piguet, Claude

Thesis supervisions

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Modélisation de réactions chimiques par des méthodes de chimie quantique : adsorption du méthanol sur une surface de γ-alumine : échange de molécules d'eau dans des complexes hexaaquo de rhodium(III) et iridium(III)De Vito, David Antonio;

2002

Scientific Articles

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29Si NMR chemical shifts of silane derivativesCorminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques;
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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 laterOuali, Nadjet; Bocquet, Bernard; Rigault, Stéphane; Morgantini, Pierre-Yves; ... Piguet, Claude
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Aromatic bent-core liquid crystals : an opportunity for introducing terdentate binding units into mesophasesNozary, Homayoun; Rivera, Jean-Pierre; Tissot, Paul; Piguet, Claude; ... Guillon, Daniel
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First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic ClaysTrave, Andrea; Selloni, Annabella; Goursot, Annick; Tichit, Didier; Weber, Jacques
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Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexesWesolowski, Tomasz Adam; Morgantini, Pierre-Yves; Weber, Jacques;
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Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory studyBoulet, Pascal; Baiker, Alfons; Chermette, Henry; Gilardoni, François; ... Weber, Jacques
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Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical StudyTran, Fabien; Weber, Jacques; Wesolowski, Tomasz Adam; Cheikh, Frikia; ... Pauzat, Françoise

Book Chapters

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How much correlation can we expect to account for in density functional calculations ? Case studies of electrostatic properties of small moleculesWeber, Jacques; Jaber, P.; Gulbinat, P.; Morgantini, Pierre-Yves;

Proceedings Chapters

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Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystemsWesolowski, Tomasz Adam; Weber, Jacques;

2001

Scientific Articles

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Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene. An experimental and theoretical study for astrochemical applicationsChillier, Xavier; Boulet, P.; Chermette, Henry; Salama, F.; Weber, Jacques
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Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalismBoulet, P.; Chermette, Henry; Daul, Claude; Gilardoni, F.; ... Zuber, G.
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DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable statesBoulet, P.; Buchs, M.; Chermette, Henry; Daul, Claude; ... Weber, Jacques
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DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited statesBoulet, P.; Buchs, M.; Chermette, Henry; Daul, Claude; ... Weber, Jacques
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Performance of DFT for 29Si NMR chemical shifts of silanesHeine, Thomas; Goursot, Annick; Seifert, G.; Weber, Jacques;
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Photochemistry of the CpNiNO complex. A theoretical study using density functional theoryBoulet, P.; Chermette, Henry; Weber, Jacques;
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Properties of CO adsorbed in ZSM5 Zeolite. Density Functional Theory Study Using the Embedding Scheme Based on Electron Density PartitioningWesolowski, Tomasz Adam; Goursot, Annick; Weber, Jacques;
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Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density PartitioningTran, Fabien; Weber, Jacques; Wesolowski, Tomasz Adam;

Proceedings Chapters

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Development of a tight-binding treatment for zeolitesElstner, M.; Goursot, Annick; Hajnal, Z.; Heine, Thomas; Weber, Jacques
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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-5Wesolowski, Tomasz Adam; Goursot, Annick; Weber, Jacques;
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