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Principal Investigator
Faculty Members
Postdoctoral Fellows
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    NAGAHATA, Yutaka
Research Collaborators

About the Research

Research Theme

Investigation and elcidation of mathematical structure of molecular dynamics


Transition state theory, reaction pathway, reactivity boundary, reaction network, observation timescale hierarchy, stable substructure
Research History

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
    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