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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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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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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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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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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 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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Extended Rodlike Polyaromatic Receptors with Bent Tridentate Units Complexed to Lanthanide Metal Ions Nozary, Homayoun; Piguet, Claude; Rivera, Jean-Pierre; Tissot, Paul; ... Bünzli, Jean-Claude G. 2000
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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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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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Progresses towards the advanced computational chemistry of increasingly complex systems Weber, Jacques 2000
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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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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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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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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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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 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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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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DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states Boulet, P.; Buchs, M.; Chermette, Henry; Daul, Claude; ... Weber, Jacques 2001
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