Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water

Yirong Mo, Jiali Gao. Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water. Journal of Computational Chemistry, 21(16):1458-1469, 2000. [doi]

Abstract

Abstract is missing.