Characterizing Reaction Route Map of Realistic Molecular Reactions Based on Weight Rank Clique Filtration of Persistent Homology

• Published in: Journal of chemical theory and computation Vol. 19; no. 15; pp. 5007 - 5023
• Main Authors: Murayama, Burai, Kobayashi, Masato, Aoki, Masamitsu, Ishibashi, Suguru, Saito, Takuya, Nakamura, Takenobu, Teramoto, Hiroshi, Taketsugu, Tetsuya
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 08.08.2023
• Subjects: Apexes; Chemical reactions; Graph theory; Graphical representations; Homology; Potential energy; Reaction Mechanisms

A reaction route map (RRM) constructed using the GRRM program is a collection of elementary reaction pathways, each of which comprises two equilibrium (EQ) geometries and one transition state (TS) geometry connected by an intrinsic reaction coordinate (IRC). An RRM can be mathematically represented...