Show items per page
Elements: 12
Page 1 on 1
 TitleAuthors / EditorsDate
add to browser selection
Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study Boulet, Pascal; Baiker, Alfons; Chermette, Henry; Gilardoni, François; ... Weber, Jacques 2002
add to browser selection
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
add to browser selection
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
add to browser selection
Theoretical Study of Interstellar Hydroxylamine Chemistry: Protonation and Proton Transfer Mediated by H3+ Boulet, Pascal; Gilardoni, François; Weber, Jacques; Chermette, Henry; Ellinger, Yves 1999
add to browser selection
Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration Gilardoni, François; Weber, Jacques; Chermette, Henry; Ward, Thomas R. 1998
add to browser selection
Synthesis and reactivity of tethered η1:η6-(phosphinoarene)ruthenium dichlorides Therrien, Bruno; Ward, Thomas R.; Pilkington, Melanie; Hoffmann, Christina; ... Weber, Jacques 1998
add to browser selection
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
add to browser selection
Edge-bridged tetrahedral geometry of five-coordinate d0 complexes, relatives of the bent [MCp2L3] family : a theoretical and structure-correlation study Ward, Thomas R.; Buergi, Hans-Beat; Gilardoni, François; Weber, Jacques 1997
add to browser selection
Mechanism of the vanadium oxide-catalyzed selective reduction of NO by NH3. A quantum chemical modeling Gilardoni, François; Weber, Jacques; Baiker, Alfons 1997
add to browser selection
Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters Gilardoni, François; Weber, Jacques; Baiker, Alfons 1997
add to browser selection
Excited state properties of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 : A density functional study Gilardoni, François; Weber, Jacques; Bellafrouh, Khalid; Daul, Claude; Güdel, Hans-Ulrich 1996
add to browser selection
Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3- (X=Cl,Br) Bellafrouh, Khalid; Daul, Claude; Güdel, Hans-Ulrich; Gilardoni, François; Weber, Jacques 1995