活動報告・予告/Annual Reports/高柳研究室2020 の履歴(No.14)

研究室教員†

"Theoretical calculation of positron annihilation spectrum using positron-electron correlation-polarization potential" Y. Sugiura, T. Takayanagi, M. Tachikawa, Int. J. Quant. Chem., e26376, (2020)
"Spin-invesion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations" K. Saito, Y. Watabe, T. Miyazaki, T. Takayanagi, J. Hasegawa, J. Comput. Chem., 41, 2527-2537 (2020) [Selected as a front cover article].
"Quantum dynamics analysis of transition-state spectrum for the SH + H2S → H2S + SH reaction" T. Takayanagi, Phys. Chem. Chem. Phys., 22, 19845-19854, (2020)
"Franck–Condon simulations of transition-state spectra for the OH + H2O and OD + D2O reactions" Y. Sugiura, T. Takayanagi, Phys. Chem. Chem. Phys., 22, 20685-20692, (2020)
"Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations" H. Suzuki, T. Otomo, R. Iida, Y. Sugiura, T. Takayanagi, M. Tachikawa, Phys. Rev. A, 102, 052830 (2020)
"Theoretical Analysis of the Formylmethylene Anion Photoelectron Spectrum: Importance of Wolff Rearrangement Dynamics", T. Miyazaki, Y. Watabe, Y. Hashimoto, Y. Takahashi, Y. Sugiura, K. Saito, T. Takayanagi, J. Phys. Chem. A, 124, 9721-9728 (2020)

"化学ダイナミクスにおける核量子効果：経路積分分子動力学法とリングポリマー分子動力学法の応用",高柳敏幸，宮崎貴暉， 分子シミュレーション学会誌　アンサンブル, 22, 8-13 (2020).
"ミュオン・ミュオニウム化学研究のすすめ",高柳敏幸，宮崎貴暉， J. Comput. Chem. Jpn., in press

化学反応経路探索のニューフロンティア2020(オンライン, 2020/09/13).
- "H2O + OH反応の遷移状態スペクトルシミュレーション",(埼玉大院) 杉浦悠太郎, 高柳敏幸[ポスター発表]
- "スピン反転を伴うヘム錯体モデル-O2結合生成の反応"(埼玉大院1，北海道大学2)齋藤滉平1, 渡部祐也1, 藤原隆司1, 高柳敏幸1, 長谷川淳也2 [ポスター発表].
International Conference of Computational Methods in Sciences and Engineering 2020(ICCMSE 2020),(2020/4/29-5/3)
- "Nonadiabatic quantum dynamics calculations for spin-inversion reactions" T. Takayanagi [online presentation]
IQCE 量子化学探索講演会「量子化学で探る化学の最先端」2020(オンライン，2020/11/02)
- "スピン反転を含む反応経路の自動探索と量子ダイナミクス" 高柳敏幸[招待講演]