| Title | Authors / Editors | Date |
unige:3647 |
The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites |
Corminboeuf, Anne-Clémence; Tran, Fabien; Weber, Jacques |
2006 |
unige:4033 |
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 |
unige:3628 |
Vibrational and electronic circular dichroism of Δ-TRISPHAT [tris(tetrachlorobenzenediolato)phosphate(V)] anion |
Bas, Delphine; Buergi, Thomas; Lacour, Jérôme; Vachon, Jérôme; Weber, Jacques |
2005 |
unige:3256 |
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 |
unige:3516 |
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 |
unige:3518 |
[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 |
unige:3708 |
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 |
unige:3251 |
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 |
unige:3325 |
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 |
unige:3684 |
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 |
unige:3513 |
Do All-Metal Antiaromatic Clusters Exist? |
Chen, Zhongfang; Corminboeuf, Anne-Clémence; Heine, Thomas; Bohmann, Jon; Schleyer, Paul von Ragué |
2003 |
unige:3240 |
Density Functional Study of a Helical Organic Cation |
Bas, Delphine; Morgantini, Pierre-Yves; Weber, Jacques; Wesolowski, Tomasz Adam |
2003 |
unige:3685 |
Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4 |
Renold, S.; Heine, Thomas; Weber, Jacques; Meier, P.F. |
2003 |
unige:3702 |
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 |
unige:3703 |
Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies |
Corminboeuf, Anne-Clémence; Carnal, Fabrice; Weber, Jacques; Chovelon, Jean-Marc; Chermette, Henry |
2003 |
unige:3236 |
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 |
unige:3238 |
A Highly Configurationally Stable [4]Heterohelicenium Cation |
Herse, Christelle; Bas, Delphine; Krebs, Frederik C.; Buergi, Thomas; ... Lacour, Jérôme |
2003 |
unige:3245 |
An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation |
Seuret, Patrick; Cicoira, F.; Ohta, T.; Doppelt, P.; ... Wesolowski, Tomasz Adam |
2003 |
unige:3326 |
The Change of Aromaticity along a Diels-Alder Reaction Path |
Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques |
2003 |
unige:3327 |
Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals |
Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques |
2003 |