活動報告・予告/Annual Reports/高柳研究室2020 の履歴(No.11)

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, 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]