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Enantioselective hydrogenation of ketopantolactone Schürch, Markus; Schwalm, Olivier; Mallat, T.; Weber, Jacques; Baiker, Alfons 1997
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Edge-bridged tetrahedral geometry of five-coordinate d0 complexes, relatives of the bent [MCp2L3] family : a theoretical and structure-correlation study Ward, Thomas R.; Buergi, Hans-Beat; Gilardoni, François; Weber, Jacques 1997
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Trans- and cis- water reactivities in d6 octahedral ruthenium(II) pentaaqua complexes : experimental and density functional theory studies Aebischer, Nicolas; Sidorenkova Cruz Gonzalez, Elena; Ravera, Mauro; Laurenczy, Gábor; ... Merbach, André E. 1997
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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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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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Mechanism of the vanadium oxide-catalyzed selective reduction of NO by NH3. A quantum chemical modeling Gilardoni, François; Weber, Jacques; Baiker, Alfons 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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Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters Gilardoni, François; Weber, Jacques; Baiker, Alfons 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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A QSAR study confirming the heterogeneity of the HEPT derivatives series regarding their interaction with HIV reverse transcriptase Tronchet, Jean Marcel Julien; Grigorov, Martin; Dolatshahi-Missaghie, Naz; Moriaud, Fabrice; Weber, Jacques 1997
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Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory Grigorov, Martin; Weber, Jacques; Chermette, Henry; Tronchet, Jean Marcel Julien 1997
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A QSAR study of the antimalarial activity of some synthetic 1,2,4-trioxanes Grigorov, Martin; Weber, Jacques; Tronchet, Jean Marcel Julien; Jefford, Charles; ... Maric, Djordje M. 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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A dynamical density functional study of CO migration in the Reppe carbonylation De Angelis, Filippo; Re, N.; Sgamellotti, Antonio; Selloni, Annabella; ... Floriani, Carlo 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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Presentation of the Section for Chemical Research (SCR) of the New Swiss Chemical Society (NSCS) 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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Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration Gilardoni, François; Weber, Jacques; Chermette, Henry; Ward, Thomas R. 1998
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Density Functional Study of Protonated, Acetylated, and Mercurated Derivatives of Ferrocene: Mechanism of the Electrophilic Substitution Reaction Mayor-Lopez, María J.; Weber, Jacques; Mannfors, Berit; Cunningham, Allan F. 1998
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Synthesis and reactivity of tethered η1:η6-(phosphinoarene)ruthenium dichlorides Therrien, Bruno; Ward, Thomas R.; Pilkington, Melanie; Hoffmann, Christina; ... Weber, Jacques 1998
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