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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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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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Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study Boulet, Pascal; Baiker, Alfons; Chermette, Henry; Gilardoni, François; ... Weber, Jacques 2002
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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 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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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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DFT investigation of metal complexes containing a nitrosyl ligand. 2. excited states Boulet, P.; Buchs, M.; Chermette, Henry; Daul, Claude; ... Weber, Jacques 2001
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Photochemistry of the CpNiNO complex. A theoretical study using density functional theory Boulet, P.; Chermette, Henry; Weber, Jacques 2001
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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 2000
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Theoretical Study of Interstellar Hydroxylamine Chemistry: Protonation and Proton Transfer Mediated by H3+ Boulet, Pascal; Gilardoni, François; Weber, Jacques; Chermette, Henry; Ellinger, Yves 1999
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Numerical evalutation of the internal orbitally resolved chemical hardness tensor : second order chemical reactivity through thermal density functional theory Grigorov, Martin G.; Weber, Jacques; Vulliermet, Nathalie; Chermette, Henry; Tronchet, Jean M.J. 1998
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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
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Response to "Comment on Density functional theory study of some structural and energetic properties of small lithium clusters", [J. chem. phys. 107, 1032(1997)] Gardet, Georges; Rogemond, François; Chermette, Henry 1997
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A density functional especially designed for hydrogen-only systems Chermette, Henry; Razafinjanahary, Holy; Carrion, Lionel 1997
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Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory Grigorov, Martin G.; Weber, Jacques; Chermette, Henry; Tronchet, Jean M.J. 1997
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La théorie de la fonctionnelle de la densité : un outil pour l'étude théorique de complexes de coordination Chermette, Henry 1996
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Density functional theory study of some structural and energetic properties of small lithium clusters Gardet, Georges; Rogemond, François; Chermette, Henry 1996
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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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Electron affinity of hydrogen peroxide and the [H2,O2].- potential energy surface : a comparative DFT and ab initio study Hrusak, Jan; Friedrichs, Heike; Schwarz, Helmut; Razafinjanahary, Holy; Chermette, Henry 1996
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Gradient-corrected exchange potential with the correct asymptotic behavior and the corresponding exchange-energy functional obtained from the virial theorem Lembarki, A.; Rogemond, François; Chermette, Henry 1995
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