活動報告・予告 / Annual Reports/高柳研究室2020

研究室教員

発表論文

  1. "Theoretical calculation of positron annihilation spectrum using positron-electron correlation-polarization potential" Y. Sugiura, T. Takayanagi, M. Tachikawa, Int. J. Quant. Chem., e26376, (2020)
  2. "Spin-invesion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations" K. Saito, Y. Watabe, T. Miyazaki, T. Takayanagi, J. Hasegawa, J. Comput. Chem., 41, 2527-2537 (2020) [Selected as a front cover article].
  3. "Quantum dynamics analysis of transition-state spectrum for the SH + H2S → H2S + SH reaction" T. Takayanagi, Phys. Chem. Chem. Phys., 22, 19845-19854, (2020)
  4. "Franck–Condon simulations of transition-state spectra for the OH + H2O and OD + D2O reactions" Y. Sugiura, T. Takayanagi, Phys. Chem. Chem. Phys., 22, 20685-20692, (2020)
  5. "Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations" H. Suzuki, T. Otomo, R. Iida, Y. Sugiura, T. Takayanagi, M. Tachikawa, Phys. Rev. A, 102, 052830 (2020)
  6. "Theoretical Analysis of the Formylmethylene Anion Photoelectron Spectrum: Importance of Wolff Rearrangement Dynamics", T. Miyazaki, Y. Watabe, Y. Hashimoto, Y. Takahashi, Y. Sugiura, K. Saito, T. Takayanagi, J. Phys. Chem. A, 124, 9721-9728 (2020)
  7. "Quantum calculations of photoelectron spectra of the OH-·NH3 anion: Implications for OH + NH3 → H2O + NH2 reaction dynamics", K. Saito, Y. Sugiura, T. Miyazaki, Y. Takahashi, T. Takayanagi, Phys. Chem. Chem. Phys., 23, 6950-6958 (2021).

総説,雑誌(日本語)

  1. "化学ダイナミクスにおける核量子効果:経路積分分子動力学法とリングポリマー分子動力学法の応用",高柳敏幸, 宮崎貴暉, 分子シミュレーション学会誌 アンサンブル, 22, 8-13 (2020).
  2. "ミュオン・ミュオニウム化学研究のすすめ",高柳敏幸, 宮崎貴暉, J. Comput. Chem. Jpn., 19, 51-56 (2020).

学会発表

科学研究費補助金

  1. 平成31-33年度 「生体関連分子を対象とした陽電子化学反応理論の創成」
     研究代表 高柳敏幸
    (令和2年度 研究経費 800千円)