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 TitleAuthors / EditorsDate
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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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Jahn-Teller distortion and electronic structure of the O- center in CaF2: an MS Xα study Weber, Jacques; Bill, Hans 1977
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Dynamic representation of quantum chemical results using computer-graphics - molecular-rearrangements, art or science Weber, Jacques; Roch, M.; Combremont, J. J.; Vogel, Pierre; Carrupt, Pierre-Alain 1983
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Dynamic molecular modeling. The case of rearranging polycyclic C8H9 cations Jefford, Charles; Mareda, Jiri; Combremont, Jean Jacques; Weber, Jacques 1984
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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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Dynamic modeling of chemical-reactions : the diels-alder cycloaddition Weber, Jacques; Mottier, D.; Carrupt, Pierre-Alain; Vogel, Pierre 1987
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Dynamic Modeling of Diels-Alder Reaction Using Computer-Graphics Mottier, D.; Weber, Jacques; Carrupt, Pierre-Alain; Vogel, Pierre 1987
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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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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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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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Electronic structure of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 lattices. Electron-paramagnetic resonance and electron-nuclear double resonance measurements and multiple scattering X α calculations Monnier, Alain; Chambaz, Daniel; Bill, Hans; Güdel, Hans-Ulrich; Weber, Jacques 1989
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Modeling of organometallic reactivity using a combination of extended Hueckel and molecular graphics techniques Morgantini, Pierre-Yves; Flükiger, Peter; Weber, Jacques; Kundig, Ernst Peter 1990
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Comparison of the Performances of the Gaussian and Cadpac-Abinitio Program Packages on Different Computers Bally, T.; Carrupt, Pierre-Alain; Weber, Jacques 1991
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Base hydrolysis of acidato pentaamine complexes with inert metal centers: electronic structure of the intermediates, requirements for their formation, and the unique reactivity of the complexes of cobalt(III) Rotzinger, François P.; Weber, Jacques; Daul, Claude 1991
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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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Calculation and visualization of a reactivity index for organometallics based on the extended Hückel model Weber, Jacques; Fluekiger, Peter Frank; Stussi, Dominique; Morgantini, Pierre-Yves 1991
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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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Molecular graphics and chemistry Weber, Jacques; Flükiger, Peter; Morgantini, Pierre-Yves 1992
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Development and applications of an extended-Hückel-based reactivity index for organometallic complexes Weber, Jacques; Stussi, Dominique; Flükiger, Peter; Morgantini, Pierre-Yves; Kundig, Ernst Peter 1992
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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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Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations Jungwirth, Pavel; Stussi, Dominique; Weber, Jacques 1992
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Molecular graphics investigation of the addition of nucleophiles to (η4:butadiene) M(CO)3 complexes (M=Fe,Co+) Weber, Jacques; Morgantini, Pierre-Yves; Eisenstein, Odile 1992
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Computer modeling of the activation processes of the aromatic nucleophilic substitution mechanism Morgantini, Pierre-Yves; Fluekiger, Peter Frank; Weber, Jacques 1992
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Experimental and theoretical investigation of asymmetric induction in the synthesis of disubstituted cyclohexadienes via chiral benzene chromium complexes Bernardinelli, Gérald Hugues; Cunningham, Allan; Dupre, Chantal Alice; Kundig, Ernst Peter; ... Weber, Jacques 1992
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Low-frequency vibrations of triptycene Furlan, Alan; Fischer, Thomas; Flükiger, Peter; Güdel, Hans Ulrich; ... Weber, Jacques 1992
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Conformational dependence of ß-hyperfine coupling constants in the nitroxide series Ricca, Alessandra; Tronchet, Jean M.J.; Weber, Jacques; Ellinger, Yves 1992
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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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Structure-activity relationship between the 3D distribution of the electrophilicity of sugar derivatives and their cytotoxic and antiviral properties Ricca, Alessandra; Tronchet, Jean M.J.; Weber, Jacques 1992
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Ab initio and semiempirical investigations of the complexation of methyl pyruvate by ammonia and the ammonium cation Schwalm, Olivier; Weber, Jacques; Margitfalvi, József; Baiker, Alfons 1993
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A density functional investigation of the ground- and excited-state properties of ruthenocene Daul, Claude; Güdel, Hans-Ulrich; Weber, Jacques 1993
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Computer-aided design of organometallic compounds : a semi-empirical approach of their structure and reactivity Weber, Jacques; Savary, François; Stussi, Dominique; Morgantini, Pierre-Yves 1993
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Geometry optimization of organometallic compounds using a modified extended-Hückel formalism Savary, François Laurent Nicolas; Weber, Jacques; Calzaferri, G. 1993
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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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Chirality and spin density : ab initio and density functional approaches Fluekiger, Peter Frank; Weber, Jacques; Chiarelli, R.; Rassat, A.; Ellinger, Yves 1993
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Computational studies of the structures and properties of potential anti-malarial compounds based on the 1,2,4-trioxane ring structure : I. Artemisinin-like molecules Bernardinelli, Gérald Hugues; Jefford, Charles William; Maric, Djordje; Thomson, Colin; Weber, Jacques 1994
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Visualization in computational chemistry Weber, Jacques; Deloff, André; Flükiger, Peter 1994
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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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Enantioselective hydrogenation of α-ketoesters over Pt/alumina modified with cinchonidine : theoretical investigation of the substrate-modifier interaction Schwalm, Olivier; Minder, Bruno; Weber, Jacques; Baiker, Alfons 1994
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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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Chemical reactivity and molecular shape interactions Weber, Jacques; Stussi, Dominique; Morgantini, Pierre-Yves 1994
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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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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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Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones Jefford, Charles William; Bernardinelli, Gérald Hugues; Josso, Martin C.; Morgantini, Pierre-Yves; Weber, Jacques 1995
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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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Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3- (X=Cl,Br) Bellafrouh, Khalid; Daul, Claude; Güdel, Hans-Ulrich; Gilardoni, François; Weber, Jacques 1995
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Density functional calculations of the structures and bond energies of Cr(CO)6 and (h6-C6H6)Cr(CO)2(CX) (X=O,S) complexes Furet, Eric; Weber, Jacques 1995
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A theoretical investigation of the enantioselective hydrogenation mechanism of alpha-ketoesters Schwalm, Olivier; Weber, Jacques; Minder, Bruno; Baiker, Alfons 1995
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Application of a modified EHMO-ASED formalism to the determination of the structural parameters of organometallics Savary, François Laurent Nicolas; Furet, Eric; Weber, Jacques 1995
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Enantioselective hydrogenation of α-ketoesters : a molecular view on the enantio-differentiation Baiker, A.; Mallat, T.; Minder, B.; Schwalm, O.; ... Weber, Jacques 1995
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