活動報告・予告/Annual Reports/高柳研究室2021 の履歴(No.15)
研究室教員†
発表論文†
- "Application of Reaction Path Search Calculations to Potential Energy Surface Fits", T. Takayanagi, J. Phys. Chem. A, 125, 3994-4002 (2021)
- "SN1 reaction mechanisms of tert-butyl chloride in aqueous solution: What can be learned from reaction path search calculations and trajectory calculations for small hydrated clusters?", T. Otomo, H. Suzuki, R. Iida, and T, Takayanagi, Comp. Theo. Chem., 1201, 113278 (2021)
- "Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster", Y. Hashimoto, K. Saito, T. Takayanagi, H. Tachikawa, Phys. Chem. Chem. Phys., 23, 16958-16965 (2021).
- "On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion", Y. Takahashi, Y. Hashimoto, K. Saito and T. Takayanagi, Molecules, 26(23), 7250 (2021).
- "Contribution of vibrational overtone excitations to positron annihilation rates for benzene and naphthalene", R. Iida, H. Suzuki, T, Takayanagi, M. Tachikawa, Phys. Rev. A, 104, 062807 (2021).
- "Ring-polymer molecular dynamics calculations of thermal rate coefficients and branching ratios for the interstellar H3+ + CO → H2 + HCO+/HOC+ reaction and its deuterated analog", K. Saito, Y. Hashimoto, T, Takayanagi, J. Phys. Chem. A, 125, 10750–10756 (2021).
- "分子の振動励起状態を経由した陽電子‐電子対消滅過程の理論計算", 高柳敏幸, 鈴木春哉，大友拓真，飯田龍聖，立川仁典, 陽電子科学, 18, 27–34 (2022).
- "Two-state reactivity in the acetylene cyclotrimerization reaction catalyzed by a single atomic transition-metal ion: The case for V+ and Fe+ Computational and Theoretical Chemistry", T, Takayanagi, Comp. Theo. Chem., in press.
総説，雑誌（日本語）†
学会発表†
- 36th Symposium on Chemical Kinetics and Dynamics (Japan, 2021/06/02-04).
- "Quantum calculations of the transition-state spectrum of the OH + NH3 reaction", (Saitama University) SAITO, Kohei; SUGIURA, Yutaro; MIYAZAKI, Takaaki; TAKAHASHI, Yukinobu; TAKAYANAGI, Toshiyuki, [Poster presentation]
- "SN1 reaction mechanisms of tert-butyl chloride in aqueous solution", (Saitama University) OTOMO, Takuma; SUZUKI, Haruya; IIDA, Ryusei; TAKAYANAGI, Toshiyuki, [Poster presentation]
- 第21回 大つくば物理化学セミナー(online, 2021/12/3-4).
- "星間H3+ + CO → H2 + HCO+/HOC+反応の衝突シミュレーション", (埼玉大院・理) 齋藤滉平, 橋本ゆう, 高柳敏幸 [ポスター発表].
- "水溶媒下におけるSN1反応メカニズム", (埼玉大院・理) 大友拓真, 鈴木春哉, 飯田龍聖, 高柳敏幸 [ポスター発表].
- "氷表面に対する水素分子衝突のエネルギー緩和過程を扱った量子分子動力学シミュレーション", (埼玉大院・理) 鈴木春哉, 高柳敏幸 [ポスター発表].
科学研究費補助金†
- 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3年度 研究経費 800千円）
- 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
