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., 39, 2060-2066 (2018).
  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. Takayanagi, M. Shiga Phys. Chem. Chem. Phys., 20, 26489-26499 (2018).
  7. "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)
  8. "Spin-inversion mechanisms in the reactions of transition metal cations (Sc+, Ti+, V+, Cr+, Mn+, Fe+, Co+, Ni+, and Cu+)with OCS in the gas phase: a perspective from automated reaction path search calculations", T. Nakatomi, S. Koido, Y. Watabe, T.Takayanagi, Int. J. Quantum Chem., 119, e25908 (2019). (10 pages).
  9. "Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer to Form Zwitterionic Structure", K. Suzuki, Y. Sugiura, T. Takayanagi, Y. Kita, M. Tachikawa, J. Phys. Chem. A, 123, 1217−1224 (2019).
  10. "Automated reaction path search calculations of spin-inversion mechanisms in the 6,4,2Nb + C2H4 reaction", M. Kawano, S. Koido, T. Nakatomi, Y. Watabe, T. Takayanagi, Comp. Theo. Chem., 1155,31-37(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)