Ab initio static and molecular dynamics study of 4-styrylpyridine

ChemPhysChem

Volumn 8, Issue 9, 2007, Pages 1402-1416

  Lawson Daku, Latévi M ^a   Linares, Jorge ^b   Boillot, Marie Laure ^c  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b LABORATOIRE DES SCIENCES DU CLIMAT ET DE L ENVIRONNEMENT   (France)

^c UNIVERSITÉ PARIS SUD   (France)

Author keywords

Ab initio calculations; Density functional calculations; Isomerization; Molecular dynamics; Transition states

Indexed keywords

CALCULATIONS; CONFORMATIONS; GROUND STATE; ISOMERIZATION; ISOMERS; MOLECULAR DYNAMICS; MOLECULES; NUMERICAL METHODS; PLANTS (BOTANY); QUANTUM CHEMISTRY; ROTATION;

AB INITIO CALCULATIONS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; COUPLED-CLUSTER THEORY; ELECTRONIC CORRELATION; FINITE TEMPERATURES; RELATIVE STABILITIES; TRANS AND CIS ISOMERS; TRANSITION STATE;

DENSITY FUNCTIONAL THEORY;

EID: 34447519050     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200700117     Document Type: Article

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