Ab initio static and molecular dynamics study of 4-styrylpyridine: Structure, energy and reactivity of the cis and trans isomers in the ground state
Contributeurs/tricesLawson Daku, Latevi Max; Linares, Jorge; Boillot, Marie-Laure
Publié dansChemPhysChem, vol. 8, no. 9, p. 1402-1416
Date de publication2007
Résumé
Mots-clés
- Ab initio calculations
- Density functional calculations
- Isomerization
- Molecular dynamics
- Transition states
Structure d'affiliation
Groupe de recherche
Citation (format ISO)
LAWSON DAKU, Latevi Max, LINARES, Jorge, BOILLOT, Marie-Laure. Ab initio static and molecular dynamics study of 4-styrylpyridine: Structure, energy and reactivity of the cis and trans isomers in the ground state. In: ChemPhysChem, 2007, vol. 8, n° 9, p. 1402–1416. doi: 10.1002/cphc.200700117
Fichiers principaux (1)
Article (Published version)
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Identifiants
- PID : unige:3195
- DOI : 10.1002/cphc.200700117
ISSN du journal1439-4235