About the Research
Investigation and elcidation of mathematical structure of molecular dynamics
Transition state theory, reaction pathway, reactivity boundary, reaction network, observation timescale hierarchy, stable substructure
See my CV.
Representative Research Achievements
- Reactivity boundaries for chemical reactions associated with higher-index and multiple saddles
Y. Nagahata, H. Teramoto, C.-B. Li, S. Kawai, and T. Komatsuzaki, Phys. Rev. E 88, 2013, 042923
- Reactivity Boundaries to Separate the Fate of a Chemical Reaction Associated with an Index-two saddle
Y. Nagahata, H. Teramoto, C.-B. Li, S. Kawai, and T. Komatsuzaki, Phys. Rev. E 87, 2013, 062817
- Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement
Y. Sumiya, Y. Nagahata, T. Komatsuzaki, T. Taketsugu, and S. Maeda, J. Phys. Chem. A 119, 2015, 11641−11649
- Deciphering Time Scale Hierarchy in Reaction Networks
Y. Nagahata, S. Maeda, H. Teramoto, T. Horiyama, T. Taketsugu, and T. Komatsuzaki, J. Phys. Chem. B 120, 2016, 1961–1971
- Identifying reaction pathways in phase space via asymptotic trajectories
Y. Nagahata, F. Borondo, R. M. Benito, R. Hernandez, Phys. Chem. Chem. Phys.