Automated chemical resonance generation and structure filtration for kinetic modeling - Grinberg Dana, Alon; Liu, Mengjie; Green, William H. (International journal of chemical kinetics, 2019)
Keywords: Algorithms; automated localized structure filtration; automatic reaction mechanism generation; Automation; chemical kinetics modeling; Chemical reactions; chemical resonance; electron delocalization; Filtration; Organic chemistry; Quantum chemistry; Reaction mechanisms; resonance weights