活動報告・予告 / Annual Reports/高柳研究室2018

研究室教員

発表論文

  1. "Automated reaction path searches for spin-forbidden reactions" T. Takayanagi, T. Nakatomi, J. Comput. Chem., 39, 1319-1326 (2018)
  2. "On the ion-pair dissociation mechanisms in the small NaCl-(H2O)6 cluster: a perspective from reaction path search calculations" T. Takayanagi, T. Nakatomi, Y. Yonetani J. Comput. Chem., 39, 1835-1842 (2018) [Selected as a front cover article].
  3. "Reduction of OH vibrational frequencies in amino acids by positron attachment" Y.Sugiura, K.Suzuki, T.Takayanagi, Y.Kita, M.Tachikawa J. Comput. Chem., in press.
  4. "Quantum simulation verifies the stability of an 18 coordinated actinium-helium complex" E.Ozama, S.Adachi, T.Takayanagi, M.Shiga Chem. Eur. J, 24, 48, 12716 - 12721 (2018).
  5. "Theoretical calculations of photoelectron spectrum of (Au-CO2)- anion" Y.Watabe, T.Miyazaki, E.Ozama, T.Takayanagi,Y.Suzuki Comp. Theo. Chem., 1140 , 56 - 62 (2018).
  6. "Nuclear quantum effects in direct ionization processes of pure helium clusters: path-integral and ring-polymer molecular dynamics simulations on the diatomics-in-molecule potential energy surfaces" K. Suzuki, T. Miyazaki, T. Toshiyuki, M. Shiga Phys. Chem. Chem. Phys., in press.

学会発表

科学研究費補助金

  1. 平成29-31年度 「化学反応遷移状態動力学観測の理論設計」
     研究代表 高柳敏幸
    (平成30年度 研究経費 800千円)