研究紹介
研究テーマ
分子ダイナミクスがもつ、様々な数理構造の解明
キーワード
遷移状態理論、反応経路、反応性境界、反応ネットワーク、観測時間階層構造、安定な部分分子構造
経歴
経歴書を参照願います。
代表的な研究成果
- 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
DOI: 10.1103/PhysRevE.88.042923 - 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
DOI: 10.1103/PhysRevE.87.062817 - 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
DOI: 10.1021/acs.jpca.5b09447 - 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
DOI: 10.1021/acs.jpcb.5b09941 - Identifying reaction pathways in phase space via asymptotic trajectories
Y. Nagahata, F. Borondo, R. M. Benito, R. Hernandez, Phys. Chem. Chem. Phys.
DOI: 10.1039/c9cp06610a