2009

Scientific Articles

unige:4773

Physical chemistry at the University of Geneva

Hagemann, Hans-Rudolf; Wesolowski, Tomasz Adam; Berclaz, Theo; Gagliardi, Laura; ... Vauthey, Eric

2006

Scientific Articles

unige:3647

The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites

Corminboeuf, Anne-Clémence; Tran, Fabien; Weber, Jacques;

Thesis supervisions

unige:395

Numerical implementation and applications of the subsystem formulation of density functional theory

Dułak, Marcin;

2005

Scientific Articles

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

Book Chapters

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.

2004

Scientific Articles

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.;
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
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
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
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

2003

Scientific Articles

unige:6976	A Highly Configurationally Stable [4]Heterohelicenium Cation	Herse, Christelle; Bas, Delphine; Krebs, Frederik C.; Buergi, Thomas; ... Lacour, Jérôme
unige:3238	A Highly Configurationally Stable [4]Heterohelicenium Cation	Herse, Christelle; Bas, Delphine; Krebs, Frederik C.; Buergi, Thomas; ... Lacour, Jérôme
unige:3245	An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation	Seuret, Patrick; Cicoira, F.; Ohta, T.; Doppelt, P.; ... Wesolowski, Tomasz Adam
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
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
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
unige:3240	Density Functional Study of a Helical Organic Cation	Bas, Delphine; Morgantini, Pierre-Yves; Weber, Jacques; Wesolowski, Tomasz Adam;
unige:3502	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;
unige:3327	Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals	Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques;
unige:3685	Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4	Renold, S.; Heine, Thomas; Weber, Jacques; Meier, P.F.;
unige:3703	Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies	Corminboeuf, Anne-Clémence; Carnal, Fabrice; Weber, Jacques; Chovelon, Jean-Marc; Chermette, Henry
unige:3326	The Change of Aromaticity along a Diels-Alder Reaction Path	Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques;
unige:3505	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

Thesis supervisions

unige:213

Modélisation de réactions chimiques par des méthodes de chimie quantique : adsorption du méthanol sur une surface de γ-alumine : échange de molécules d'eau dans des complexes hexaaquo de rhodium(III) et iridium(III)

De Vito, David Antonio;

2002

Scientific Articles

unige:3224	29Si NMR chemical shifts of silane derivatives	Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques;
unige:3223	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
unige:3222	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
unige:3696	First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays	Trave, Andrea; Selloni, Annabella; Goursot, Annick; Tichit, Didier; Weber, Jacques
unige:3235	Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexes	Wesolowski, Tomasz Adam; Morgantini, Pierre-Yves; Weber, Jacques;
unige:3506	Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study	Boulet, Pascal; Baiker, Alfons; Chermette, Henry; Gilardoni, François; ... Weber, Jacques
unige:3231	Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical Study	Tran, Fabien; Weber, Jacques; Wesolowski, Tomasz Adam; Cheikh, Frikia; ... Pauzat, Françoise

Book Chapters

unige:3788

How much correlation can we expect to account for in density functional calculations ? Case studies of electrostatic properties of small molecules

Weber, Jacques; Jaber, P.; Gulbinat, P.; Morgantini, Pierre-Yves;

Proceedings Chapters

unige:4042

Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystems

Wesolowski, Tomasz Adam; Weber, Jacques;

2001

Scientific Articles

unige:3332	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
unige:3659	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.
unige:3658	DFT investigation of metal complexes containing a nitrosyl ligand. 1. ground state and metastable states	Boulet, P.; Buchs, M.; Chermette, Henry; Daul, Claude; ... Weber, Jacques
unige:3333	DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states	Boulet, P.; Buchs, M.; Chermette, Henry; Daul, Claude; ... Weber, Jacques
unige:3335	Performance of DFT for 29Si NMR chemical shifts of silanes	Heine, Thomas; Goursot, Annick; Seifert, G.; Weber, Jacques;
unige:3334	Photochemistry of the CpNiNO complex. A theoretical study using density functional theory	Boulet, P.; Chermette, Henry; Weber, Jacques;
unige:3219	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;
unige:3218	Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning	Tran, Fabien; Weber, Jacques; Wesolowski, Tomasz Adam;

Proceedings Chapters

unige:3785	Development of a tight-binding treatment for zeolites	Elstner, M.; Goursot, Annick; Hajnal, Z.; Heine, Thomas; Weber, Jacques
unige:3784	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;

2000

Scientific Articles

unige:3661	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.
unige:3213	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 M.J.
unige:3344	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
unige:3212	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.
unige:3345	Progresses towards the advanced computational chemistry of increasingly complex systems	Weber, Jacques;
unige:3343	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
unige:3349	SCO trimers as high-energy materials ? A density functional study	Mayor-Lopez, Maria J.; Weber, Jacques; Lüthi, Hans P.; Hegetschweiler, Kaspar;