Publications

Journal of Computational Chemistry

Journal of Computational Chemistry

  • Conceptual Expansion of Virtual Ligand Strategy Toward the Design of Triarylborane Catalysts
    K. Hirose, S. Maeda, W. Matsuoka, Journal of Computational Chemistry, 2025, 46,
    DOI: 10.1002/jcc.70285
  • Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals
    T. Nakanishi, T. Tsutsumi, Y. Ono, K. Sada, T. Taketsugu, Journal of Computational Chemistry, 2025, 46,
    DOI: 10.1002/jcc.70101
  • Ab Initio Molecular Dynamics Study of Intersystem Crossing Dynamics for MH2 (M = Si, Ge, Sn, Pb) on Spin-Pure and Spin-Mixed Potential Energy Surfaces
    S. Wada, T. Tsutsumi, K. Saita, T. Taketsugu, Journal of Computational Chemistry, 2023, ,
    DOI: 10.1002/jcc.27271
  • Total and Orbital Density-Based Analyses of Molecules Revealing Long-Range Interaction Regions
    M. Hasebe, T. Tsutsumi, T. Taketsugu, T. Tsuneda, Journal of Computational Chemistry, 2023, ,
    DOI: 10.1002/jcc.27204
  • Reactive Orbital Energy Theory Serving a Theoretical Foundation for the Electronic Theory of Organic Chemistry
    T. Tsuneda, H. Sumitomo, M. Hasebe, T. Tsutsumi, T. Taketsugu, Journal of Computational Chemistry, 2022, ,
    DOI: 10.1002/jcc.27017
  • A Reaction Route Network for Methanol Decomposition on a Pt(111) Surface
    K. Sugiyama, K. Saita, S. Maeda, Journal of Computational Chemistry, 2021, 42, 2163-2169
    DOI: 10.1002/jcc.26746
  • Energy-Based Automatic Determination of Buffer Region in the Divide-and-Conquer Second-Order Moller-Plesset Perturbation Theory
    T. Fujimori, M. Kobayashi, T. Taketsugu, Journal of Computational Chemistry, 2021, 42, 620-629
    DOI: 10.1002/jcc.26486
  • Geometric Analysis of Anharmonic Downward Distortion Following Paths
    S. Ebisawa, T. Tsutsumi, T. Taketsugu, Journal of Computational Chemistry, 2021, 42, 27-39
    DOI: 10.1002/jcc.26430
  • A Theoretical Study on the Alkali Metal Carboxylate-PromotedL-Lactidepolymerization
    C. Ozen, T. Satoh, S. Maeda, Journal of Computational Chemistry, 2020, 41, 2197-2202
    DOI: 10.1002/jcc.26386
  • Trajectory On-the-Fly Molecular Dynamics Approach to Tunneling Splitting in the Electronic Excited State: A Case of Tropolone
    Y. Ootani, A. Satoh, Y. Harabuchi, T. Taketsugu, Journal of Computational Chemistry, 2020, 41, 1549-1556
    DOI: 10.1002/jcc.26199