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 TitleAuthors / EditorsDate
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Visualization in computational chemistry Weber, Jacques; Deloff, André; Flükiger, Peter 1994
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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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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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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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Très forte séparation de l'état fondamental 6S5/2 du Mn2+ dans des boracites de Cl, Br et I en phase cubique Rivera, Jean-Pierre; Bill, Hans; Weber, Jacques; Hochstrasser, R. Lacroix G.; Schmid, Hans 1974
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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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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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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 study of oxyhemocyanin active site: a possible insight on the first step of phenol oxidation by tyrosinase Eisenstein, Odile; Giessner-Prettre, Claude; Maddaluno, J.; Stussi, Dominique; Weber, Jacques 1992
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Theoretical Study of Interstellar Hydroxylamine Chemistry: Protonation and Proton Transfer Mediated by H3+ Boulet, Pascal; Gilardoni, François; Weber, Jacques; Chermette, Henry; Ellinger, Yves 1999
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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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Theoretical investigation of the enantioselective hydrogenation of a-ketoesters over Pt/Alumina modified with cinchonidine Schwalm, Olivier; Weber, Jacques; Minder, Bruno; Baiker, Alfons 1994
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Theoretical investigation of the electronic structure of the mixed-sandwich complex (h5-cyclopentadienyl)(h6-benzene)iron and its cation Le Beuze, A.; Lissillour, Roland; Weber, Jacques 1993
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Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina De Vito, David Antonio; Gilardoni, François; Kiwi-Minsker, Lioubov; Morgantini, Pierre-Yves; ... Weber, Jacques 1999
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Theoretical and ESR/ENDOR single-crystal study of an azaallyl radical Reddy, Malledi V. V. S.; Celalyan-Berthier, Alice; Geoffroy, Michel; Morgantini, Pierre-Yves; ... Bernardinelli, Gérald Hugues 1988
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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 shape of the ground and lowest two excited states of H2NO Ricca, Alessandra; Weber, Jacques; Hanus, Marc; Ellinger, Yves 1995
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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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The Oxidation reaction in X-irradiated bis(ethylenediamine)platinum(II) bis(hydrogen squarate) : a single crystal EPR study of a platinum(III) complex Geoffroy, Michel; Bernardinelli, Gérald Hugues; Castan, Paule; Chermette, Henry; ... Wermeille, Michel André 1992
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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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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 Change of Aromaticity along a Diels-Alder Reaction Path Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques 2003
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The challenge of visualizing microscopic molecular worlds in chemical education Weber, Jacques; Deloff, A.; Schwalm, O.; Morgantini, Pierre-Yves; Fluekiger, P. 1994
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Teaching computational chemistry using computers Weber, Jacques; Morgantini, Pierre-Yves 1995
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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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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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Structure-activity relationship between the 3D distribution of the electrophilicity of sugar derivatives and their cytotoxic and antiviral properties Ricca, Alessandra; Tronchet, Jean Marcel Julien; Weber, Jacques 1992
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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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Structure and reactivity of [Mo3-µ3S-(µS2)3]4+ complexes : quantum chemical calculations, X-ray structural characterization and Raman spectroscopic measurements Mayor-Lopez, Maria J.; Weber, Jacques; Hegetschweiler, Kaspar; Meienberger, Marc D.; ... Fedorov, Vladimir E. 1998
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Structure and analysis of the binding energy of the copper carbonyl ion (CuCO+) complex: an ab initio study Morgantini, Pierre-Yves; Weber, Jacques 1988
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Structural investigations and modeling of cavities in clathrates Pang, Li; Lucken, Edwin-Anthony; Weber, Jacques; Bernardinelli, Gérald Hugues 1991
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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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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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Second coordination shell water exchange rate and mechanism : experiments and modeling on hexaaquachromium (III) Bleuzen, Anne; Foglia, François; Furet, Eric; Helm, L.; ... Weber, Jacques 1996
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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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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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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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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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Quantum chemistry and drug design Suter, Hans Ulrich; Maric, Djordje M.; Weber, Jacques; Thomson, Colin 1995
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Quantum chemical investigation of the structure and reactivity of indole derivatives of tricarbonylchromium(0) Furet, Eric; Savary, François Laurent Nicolas; Weber, Jacques; Kundig, Ernst Peter 1994
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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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Progresses towards the advanced computational chemistry of increasingly complex systems Weber, Jacques 2000
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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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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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Physical chemistry at the University of Geneva Hagemann, Hans-Rudolf; Wesolowski, Tomasz Adam; Berclaz, Théo; Gagliardi, Laura; ... Vauthey, Eric 2009
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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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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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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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Numerical evalutation of the internal orbitally resolved chemical hardness tensor : second order chemical reactivity through thermal density functional theory Grigorov, Martin; Weber, Jacques; Vulliermet, Nathalie; Chermette, Henry; Tronchet, Jean Marcel Julien 1998
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