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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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