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 TitleAuthors / EditorsDate
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29Si NMR chemical shifts of silane derivatives Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques 2002
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[CpRu((R)-Binop-F)(H2O)][SbF6], a New Fluxional Chiral Lewis Acid Catalyst: Synthesis, Dynamic NMR, Asymmetric Catalysis, and Theoretical Studies Alezra, Valérie Camille Viviane; Bernardinelli, Gérald Hugues; Corminboeuf, Anne-Clémence; Frey, Urban; ... Weber, Jacques 2004
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A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(h6-benzene)ruthenium(II)p-toluenesulfonate using density functional theory Gilardoni, François; Weber, Jacques; Hauser, Andreas; Daul, Claude 1999
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A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory Gilardoni, François; Weber, Jacques; Hauser, Andreas; Daul, Claude 1998
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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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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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A Highly Configurationally Stable [4]Heterohelicenium Cation Herse, Christelle; Bas, Delphine; Krebs, Frederik C.; Buergi, Thomas; ... Lacour, Jérôme 2003
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A Highly Configurationally Stable [4]Heterohelicenium Cation Herse, Christelle; Bas, Delphine; Krebs, Frederik C.; Buergi, Thomas; ... Lacour, Jérôme 2003
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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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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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A theoretical investigation of the enantioselective hydrogenation mechanism of alpha-ketoesters Schwalm, Olivier; Weber, Jacques; Minder, Bruno; Baiker, Alfons 1995
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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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Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene. An experimental and theoretical study for astrochemical applications Chillier, Xavier; Boulet, P.; Chermette, Henry; Salama, F.; Weber, Jacques 2001
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Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism Boulet, P.; Chermette, Henry; Daul, Claude; Gilardoni, F.; ... Zuber, G. 2001
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Accuracy of approximate kinetic energy functionals in the model of Kohn-Sham equations with constrained electron density : the FH···NCH complex as a test case Wesolowski, Tomasz Adam; Chermette, Henry; Weber, Jacques 1996
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An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation Seuret, Patrick; Cicoira, F.; Ohta, T.; Doppelt, P.; ... Wesolowski, Tomasz Adam 2003
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Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts Heine, Thomas; Schleyer, Paul von Ragué; Corminboeuf, Anne-Clémence; Seifert, Gotthard; ... Weber, Jacques 2003
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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 later Ouali, Nadjet; Bocquet, Bernard; Rigault, Stéphane; Morgantini, Pierre-Yves; ... Piguet, Claude 2002
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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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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
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Aromatic bent-core liquid crystals : an opportunity for introducing terdentate binding units into mesophases Nozary, Homayoun; Rivera, Jean-Pierre; Tissot, Paul; Piguet, Claude; ... Guillon, Daniel 2002
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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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Calculated volume and energy profiles for water exchange on t2g6 rhodium(III) and iridium(III) hexaaquaions : conclusive evidence for an Ia mechanism De Vito, David; Weber, Jacques; Merbach, André E. 2004
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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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Can octahedral t2g6 complexes substitute associatively ? The case of the isoelectronic ruthenium(II) and rhodium(III) hexaaquaions De Vito, D.; Sidorenkova Cruz Gonzalez, Elena; Rotzinger, F.P.; Weber, Jacques; Merbach, A.E. 2000
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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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Chemical reactivity and molecular shape interactions Weber, Jacques; Stussi, Dominique; Morgantini, Pierre-Yves 1994
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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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Clusters of alkali and alkaline earth metals : a new synthetic approach, single crystal structures, theoretical calculations and potential applications Fromm, K.M.; Gueneau, E.D.; Bernardinelli, Gérald Hugues; Goesmann, H.; ... Chermette, Henry 2003
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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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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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Comparison of the performance of various gradient corrected exchange and correlation functionals in density functional theory. Case studies of CO and N2O molecules Chermette, Henry; Lembarki, A.; Gulbinat, Peter; Weber, Jacques 1995
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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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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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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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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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Conformational dependence of ß-hyperfine coupling constants in the nitroxide series Ricca, Alessandra; Tronchet, Jean Marcel Julien; Weber, Jacques; Ellinger, Yves 1992
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Connecting Terminal Carboxylate Groups in Nine-Coordinate Lanthanide Podates: Consequences on the Thermodynamic, Structural, Electronic, and Photophysical Properties Senegas, Jean-Michel; Bernardinelli, Gérald Hugues; Imbert, Daniel; Bünzli, Jean-Claude G.; ... Piguet, Claude 2003
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Correlating the molecular electrostatic potentials of some organic peroxides with their antimalarial activities Jefford, Charles W.; Grigorov, Martin; Weber, Jacques; Lüthi, Hans P.; Tronchet, Jean Marcel Julien 2000
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Coupled-cluster calculations on ferrocene and its protonated derivatives : the final word on the mechanism of protonation of ferrocene ? Mayor-Lopez, M.J.; Lüthi, H.P.; Koch, H.; Morgantini, Pierre-Yves; Weber, Jacques 2000
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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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Density functional calculations on model clusters of zeolite-ß Papai, Imre; Goursot, Annick; Fajula, François; Weber, Jacques 1994
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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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Density Functional Study of a Helical Organic Cation Bas, Delphine; Morgantini, Pierre-Yves; Weber, Jacques; Wesolowski, Tomasz Adam 2003
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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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Density functional theory study of homologous organometallic molecules of the [RhXL2]2 (X=Cl, Br, or I); L=CO, PH3, or PF3) type Seuret, Patrick; Weber, Jacques; Wesolowski, Tomasz Adam 2003
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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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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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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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Development of a tight-binding treatment for zeolites Elstner, M.; Goursot, Annick; Hajnal, Z.; Heine, Thomas; Weber, Jacques 2001
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