活動報告・予告 / Annual Reports/高柳研究室2018

研究室教員

発表論文

  1. "Nuclear quantum effects in the direct ionization process 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. Takayanagi, M. Shiga, Phys. Chem. Chem. Phys., 20, 26489-26499 (2018)
  2. "Automated reaction path searches for spin-forbidden reactions" T. Takayanagi, T. Nakatomi, J. Comput. Chem., 39, 1319-1326 (2018)
  3. "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].
  4. "Reduction of OH vibrational frequencies in amino acids by positron attachment" Y. Sugiura, K. Suzuki, T. Takayanagi, Y. Kita, M. Tachikawa J. Comput. Chem., 39, 2060-2066 (2018).
  5. "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).
  6. "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).
  7. "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. Takayanagi, M. Shiga Phys. Chem. Chem. Phys., 20, 26489-26499 (2018).
  8. "Quantum dynamics calculation of the annihilation spectrum for positron-proline scattering" Y. Sugiura, K. Suzuki, S. Koido, T.Takayanagi, Y. Kita, M. Tachikawa Comp. Theo. Chem., 1147, 1-7 (2019)

総説,雑誌(日本語)

  1. "陽電子が拓く物質の科学 第7回 原子・分子の陽電子束縛状態と対消滅率の第一原理計算" 立川仁典,北幸海,小山田隆行,高柳敏幸 原子衝突学会誌 しょうとつ 第15巻 第6号 2018年

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)