Unravelling Chemical Interactions with Principal Interacting Orbital Analysis - Zhang, Jing‐Xuan; Sheong, Fu Kit; Lin, Zhenyang (Chemistry : a European journal, 2018)
Keywords: bond theory; Chemical bonds; Chemical interactions; Chemistry; cluster compounds; Computer applications; Decomposition; electronic structure; Molecular chains; Molecular orbitals; orbital interaction; Organic chemistry; Principal components analysis; reaction mechanisms; Statistical analysis; reaction mechanisms; cluster compounds; orbital interaction; bond theory; electronic structure