9 citations · 9 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2024
Electrostatic forces from reactive molecular orbitals driving chemical reactions
Takao Tsuneda, Tetsuya Taketsugu
This study offers a physics-based framework for understanding chemical reactions, unveiling the pivotal role of the occupied reactive orbital (ORO), the most stabilized occupied mo…
physics.chem-ph2024
Low-Dimensional Projection of Reactive Islands in Chemical Reaction Dynamics Using a Supervised Dimensionality Reduction Method
Ryoichi Tanaka, Yuta Mizuno, Takuro Tsutsumi +3
Transition state theory is a standard framework for predicting the rate of a chemical reaction. Although the transition state theory has been successfully applied to numerous chemi…
physics.chem-ph2022★ 9 cited
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…