173 citations · 231 across the 11 of their papers we have counts for
4 papers · 1 filter
Reproducing Reaction Route Map on the Shape Space from its Quotient by Complete Nuclear Permutation-Inversion group
Hiroshi Teramoto, Takuya Saito, Masamitsu Aoki +4
This study develops an algorithm to reproduce reaction route maps (RRMs) in shape space from the outputs of potential search algorithms. To demonstrate this, GRRM is utilized as a…
Characterizing Reaction Route Map of Realistic Molecular Reactions based on Weight Rank Clique Filtration of Persistent Homology
Burai Murayama, Masato Kobayashi, Masamitsu Aoki +5
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 trans…
Reactivity Boundaries to Separate the Fate of a Chemical Reaction Associated with Multiple Saddles
Yutaka Nagahata, Hiroshi Teramoto, Chun-Biu Li +2
Reactivity boundaries that divide the origin and destination of trajectories are crucial of importance to reveal the mechanism of reactions, which was recently found to exist robus…
Reactivity Boundaries to Separate the Fate of a Chemical Reaction Associated with an Index-two saddle
Yutaka Nagahata, Hiroshi Teramoto, Chun-Biu Li +2
Reactivity boundaries that divide the destination and the origin of trajectories are of crucial importance to reveal the mechanism of reactions. We investigate whether such reactiv…