Journal Article 2 Research Support, Non-U.S. Gov't 2 reaction electronic flux ETS-NOCV 1 HCN-NCH isomerization 1 conceptual DFT 1 denisty functional theory 1 plus ... electronic chemical potential 1 energy decomposition analysis 1 natural orbitals of chemical valence 1 reaction force decomposition scheme 1 symmetry 1 moins ...