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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