活動報告・予告/Annual Reports/高柳研究室2022 の履歴(No.20)


活動報告・予告/Annual Reports

研究室教員

発表論文

  1. "Nuclear Quantum Effects in H2 Adsorption Dynamics on a Small Water Cluster Studied with Ring-Polymer Molecular Dynamics Simulations", H. Suzuki, T. Otomo, K. Ogino, Y. Hashimoto, T. Takayanagi, ACS Earth Space Chem., 6, 1390-1396 (2022)
  2. "Triplet-quintet spin-crossover efficiency in β-hydrogen transfer between Fe(C2H5)+ and HFe(C2H4)+", T. Murakami, T. Takayanagi, Comp. Theo. Chem., 1217, 113888 (2022)
  3. "Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe+ Attached to Water Ice Clusters: Quantum Chemistry Calculation Study", T. Murakami, T. Takayanagi, Molecules, 27(22), 7767 (2022)
  4. "Ring-Polymer Molecular Dynamics and Kinetics for the H- + C2H2 → H2 + C2H- Reaction Using the Full-Dimensional Potential Energy Surface", T. Murakami, R. Iida, Y. Hashimoto, Y. Takahashi, S. Takahashi, T. Takayanagi, J. Phys. Chem. A, 126, 9244-9258 (2022)
  5. "Ring-polymer Molecular Dynamics Simulation for the Adsorption of H2 on Ice Clusters (H2O)n (n=8, 10, and 12)", T. Murakami, K. Ogino, Y. Hashimoto, T. Takayanagi, ChemPhysChem, 24, e202200939 (2023) [Selected as a Cover Feature article].
  6. "The importance of nuclear dynamics in reaction mechanisms of acetylene cyclotrimerization catalyzed by Fe+-compounds", T. Murakami, N. Matsumoto, T. Takayanagi, T. Fujihara, J. Organomet. Chem., 987-988, 122643 (2023)
  7. "Theoretical Calculations of the Thermal Rate Coefficients for the Interstellar NH3+ + H2 → NH4++ H Reaction on a New Δ-Machine Learning Potential Energy Surface", Y. Hashimoto, T. Takayanagi, T. Murakami, ACS Earth Space Chem., 7, 623-631 (2023)

総説,雑誌(日本語)

学会発表

科学研究費補助金

  1. 令和2-6年度 「気相・固相の反応素過程に基づく中間温度における分子進化モデル」
     研究代表 相川祐理
  2. 令和4-6年度 「スピン反転を含む反応経路自動探索法の開発」
     研究代表 高柳敏幸
    (令和4年度 研究経費 2,470千円)