List references from the University of Geneva Physical Chemistry reference database

Ab initio static and molecular dynamics study of 4-styrylpyridine: Structure, energy and reactivity of the cis and trans isomers in the ground state
, J. Linares and M.-L. Boillot
ChemPhysChem, 8 (9) (2007), p1402-1416
Keywords: ab initio calculations • density functional calculations • isomerization • molecular dynamics • transition states
DOI:10.1002/cphc.200700117 | unige:3195 | Abstract | Article HTML | Article PDF

Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina
D.A. De Vito, F. Gilardoni, L. Kiwi-Minsker, , S. Porchet, A. Renken and
Journal of Molecular Structure: THEOCHEM, 469 (1-3) (1999), p7-14
Keywords: density functional theory • cluster calculations • ab initio calculations • chemisorption • IR frequency shifts
DOI:10.1016/S0166-1280(98)00511-9 | unige:2742 | Abstract | Article HTML | Article PDF

A theoretical study of ten N₈ isomers
L. Gagliardi, S. Evangelisti, B.O. Roos and P.-O. Widmark
Journal of Molecular Structure: THEOCHEM, 428 (1-3) (1998), p1-8
Keywords: ab initio calculations • high energy density material (HEDM) • nitrogen clusters
DOI:10.1016/S0166-1280(97)00256-X | unige:2951 | Abstract | Article PDF

A density functional especially designed for hydrogen-only systems
H. Chermette, H. Razafinjanahary and L. Carrion
Journal of chemical physics, 107 (24) (1997), p10643-10651
Keywords: hydrogen neutral atoms • hydrogen neutral molecules • dissociation energies • ab initio calculations • density functional theory • atom-molecule reactions • positive ions
DOI:10.1063/1.474180 | unige:2783 | Abstract | Article PDF | Article PS (gzipped)

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