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 TitleAuthors / EditorsDate
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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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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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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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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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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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Induced magnetic fields in aromatic [n]-annulenes-interpretation of NICS tensor components Corminboeuf, Anne-Clémence; Heine, Thomas; Seifert, Gotthard; Schleyer, Paul von Ragué; Weber, Jacques 2004
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Antiaromaticity in Bare Deltahedral Silicon Clusters Satsifying Wade's and Hirsch's Rules: An Apparent Correlation of Antiaromaticity with High Symmetry King, R. Bruce; Corminboeuf, Anne-Clémence; Heine, Thomas; Schleyer, Paul von Ragué 2004
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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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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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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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A Highly Configurationally Stable [4]Heterohelicenium Cation Herse, Christelle; Bas, Delphine; Krebs, Frederik C.; Buergi, Thomas; ... Lacour, Jérôme 2003
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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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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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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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Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4 Renold, S.; Heine, Thomas; Weber, Jacques; Meier, P.F. 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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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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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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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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Do All-Metal Antiaromatic Clusters Exist? Chen, Zhongfang; Corminboeuf, Anne-Clémence; Heine, Thomas; Bohmann, Jon; Schleyer, Paul von Ragué 2003
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