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 TitleAuthors / EditorsDate
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The Electronic Structures of Bis(η6-benzene)- and Bis(η6-naphthalene)chromium(0) Weber, Jacques; Kundig, Ernst Peter; Goursot, Annick; Penigault, Edouard 1985
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The modeling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques Weber, Jacques; Flükiger, Peter; Morgantini, Pierre-Yves; Schaad, Olivier; ... Daul, Claude 1988
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Recent developments in molecular graphics : visualization of chemical structures and properties Weber, Jacques; Morgantini, Pierre-Yves; Fluekiger, Peter Frank; Goursot, Annick 1991
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First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite Campana, Luca; Selloni, Annabella; Weber, Jacques; Pasquarello, Alfredo; ... Goursot, Annick 1994
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Density functional calculations on model clusters of zeolite-ß Papai, Imre; Goursot, Annick; Fajula, François; Weber, Jacques 1994
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Modeling of N2 and O2 adsorption in zeolites Papai, Imre; Goursot, Annick; Fajula, François; Plee, Dominique; Weber, Jacques 1995
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Structure and Stability of Zeolite Offretite under Si4+/(Al3+, M+) Substitution (M = Na, K): A First Principles Molecular Dynamics Study Campana, Luca; Selloni, Annabella; Weber, Jacques; Goursot, Annick 1995
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Cation siting and dynamical properties of zeolite offretite from first principles molecular dynamics Campana, Luca; Selloni, Annabella; Weber, Jacques; Goursot, Annick 1997
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First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si4+/(Al3+,H+) substitutions Campana, Luca; Selloni, Annabella; Weber, Jacques; Goursot, Annick 1997
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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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Performance of DFT for 29Si NMR chemical shifts of silanes Heine, Thomas; Goursot, Annick; Seifert, G.; Weber, Jacques 2001
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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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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