活動報告・予告/Annual Reports/高柳研究室2019 のバックアップの現在との差分(No.1)


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*研究室教員 [#l3604580]
-教授 高柳 敏幸[[(研究室Webページ):http://www.chem.saitama-u.ac.jp/takayanagi-lab/index.html]]
-Researcher ID: [[F-1020-2012:http://www.researcherid.com/rid/F-1020-2012]]

*発表論文 [#z0b2702f]
+"Positron binding to hydrocarbon molecules: Calculation using the positron-electron correlation polarization potential" Y. Sugiura, T. Takayanagi, Y. Kita, M. Tachikawa '''Eur. Phys. J. D''', ''73'':162 (2019)
+"Theoretical Study on the Spectroscopic Observation of Intersystem Crossing between &super{3};B&subsc{1}; and &super{1};A&subsc{1}; States of GeH&subsc{2}; Using the GeH&subsc{2};&super{−}; (&super{2};B&subsc{1};) Anion" Y. Watabe, T. Miyazaki, T. Takayanagi, Y. Suzuki '''J. Phys. Chem.A''', ''123'', 27, 5734-5740 (2019)
+"Ionization dynamics of Ne-doped helium clusters at low temperature: Ring-polymer molecular dynamics simulations including electronically nonadiabatic transitions" T. Miyazaki, T. Takayanagi, '''Comp. Theo. Chem.''', ''1163'', 112537 (2019)
+"Computational analysis of two-state reactivity in β-hydride elimination mechanisms of Fe(II) and Co(II)-alkyl complexes supported by β-diketiminate ligand" T. Takayanagi, K. Saito, H. Suzuki, Y. Watabe, T. Fujihara, '''Organometallics''', ''38'', 3582-3589 (2019)
+"Spin-inversion mechanisms in O&subsc{2}; binding to a model heme complex revisited by density function theory calculations" K. Saito, Y. Watabe, T. Fujihara, T. Takayanagi, J.Hasegawa, '''J. Comput. Chem.''', ''41'', 1130-1138 (2020).
+"Reduced-dimentionality quantum dynamics study of the &super{3};Fe(CO)&subsc{4}; + H&subsc{2}; → &super{1};FeH&subsc{2};(CO)&subsc{4}; spin-inversion reaction " T.Takayanagi, Y.Watabe, T. Miyazaki,''' Molecules''', ''25''(4), 882 (2020).
+"Positron-electron correlation-polarization potential model for positron binding in polyatomic molecules" Y. Sugiura, H. Suzuki, T. Otomo, T. Miyazaki, T. Takayanagi. M. Tachikawa, '''J. Comput. Chem.''', ''41'', 1576-1585 (2020)



*総説,雑誌(日本語) [#w1f757e7]
+"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'',1,8-13(2020)


*学会発表 [#c8895d7a]


-2019 International Symposium on Quantum Effects in Chemistry and Biology (Shanghai, China, 2019/6/1-3)
--"Transition State Spectroscopy: Theoretical Analyses", %%%T. Takayanagi%%% [invited talk]
-102&super{nd}; Canadian Chemistry Conference and Exhibition (Québec, Canada, 2019/6/3-7)
--"Quantum simulations for real-time dynamics of pure and impurity-doped helium clusters at low temperature", %%%T. Takayanagi%%% [invited talk]
-15&super{th}; International Workshop on Quantum Reactive Scattering(QRS2019)  (Saitama, Japan, 2019/7/1-5)
--"Theoretical studies of chemical reactions for biomolecules induced by positron attachment", (&super{1};Saitama University, &super{2};Yokohama City University) %%%Yutaro Sugiura%%%&super{1};, Kento Suzuki&super{1};, Toshiyuki Takayanagi&super{1};, Yukiumi Kita&super{2};, Masanori Tachikawa&super{2}; [Poster presentation]
--"Theoretical Investigation of Spin-Forbidden Mechanism in Simple Chemical Reaction", (Saitama University) %%%Yuya Watabe%%%, Shoichi Koido, Taiki Nakatomi, Takaaki Miyazaki, Toshiyuki Takayanagi" [Poster presentation]
--"Quantum molecular dynamics simulations of pure and Ne-Doped helium clusters", (Saitama University) %%%Takaaki Miyazaki%%%, Toshiyuki Takayanagi [Poster presentation]
-XX International Workshop on Low-Energy Positron and Positronium Physics XXI International Symposium on Electron-Molecule Collisions and Swarms(POSMOL2019), (Belgrade, Serbia, 2019/7/18-21)
--"Theoretical Study of Proton Transfer Reactions Induced by Positron Attachment", (&super{1};Saitama University, &super{2};Yokohama City University) %%%Yutaro Sugiura%%%&super{1};, Kento Suzuki&super{1};, Toshiyuki Takayanagi&super{1};, Yukiumi Kita&super{2};, Masanori Tachikawa&super{2}; [Poster presentation]
-化学反応経路探索のニューフロンティア2019(名古屋, 2019/09/16).
--"水素原子移動を伴ったスピン反転機構の研究", (埼玉大院) %%%渡部祐也%%%, 小井圡勝一,中冨大喜,高柳敏幸 [ポスター発表].
--"β-ヒドリド脱離反応におけるスピン反転機構", (埼玉大・理) %%%齋藤滉平%%%, %%%鈴木春哉%%%, 渡部祐也, 高柳敏幸 [ポスター発表].
-第13回分子科学討論会 (名古屋, 2018/09/17-20).
--"炭化水素における陽電子束縛エネルギーの理論計算", (埼玉大院&super{1};,横浜市大・生命ナノ&super{2};) %%%杉浦悠太郎%%%&super{1};, 高柳敏幸&super{1};, 北幸海&super{2};, 立川仁典&super{2}; [ポスター発表].
--"Ne原子をドープしたHeクラスターのイオン化ダイナミクス", (埼玉大院) %%%宮崎貴暉%%%,高柳敏幸 [ポスター発表].
--"GeH&subsc{2}; (&super{1};A&subsc{1};, &super{3};B&subsc{1};) のスピン反転機構の理論研究", (埼玉大院&super{1};,北海道医療大・人間基礎科学&super{2};) %%%渡部 祐也%%%&super{1};,宮崎 貴暉&super{1};,鈴木 喜一&super{2};,高柳 敏幸&super{1}; [ポスター発表].
-International Conference on Theoretical and High Performance Computational Chemistry 2019(ICT-HPCC19) (Guiyang, China 2019/11/2-5)
--"Nonadiabatic quantum dynamics study of transition-state spectroscopy", %%%T. Takayanagi%%% [invited talk]
-第19回 大つくば物理化学セミナー(千葉, 2019/12/14-15).
--"量子波束法による陽電子共鳴幅の理論計算", (埼玉大院・理&super{1};,横浜市大・生命ナノ&super{2};) %%%杉浦悠太郎%%%&super{1};, 高柳敏幸&super{1};, 北幸海&super{2};, 立川仁典&super{2}; [口頭発表].
--"Neドープ極低温Heクラスターの非断熱遷移RPMDシミュレーション", (埼玉大院・理) %%%宮﨑貴暉%%%, 高柳敏幸 [口頭発表].
--"相関分極ポテンシャルを利用した陽電子束縛エネルギーの理論計算", (埼玉大・理&super{1};,横浜市大・生命ナノ&super{2};)%%%鈴木春哉%%%&super{1};,杉浦悠太郎&super{1};,大友拓真&super{1};,宮﨑貴暉&super{1};,高柳敏幸&super{1};, 北幸海&super{2};, 立川仁典&super{2}; [口頭発表].
--"ヘム錯体モデル-O&subsc{2};"結合生成におけるスピン反転機構", (埼玉大・理&super{1};, 北海道大学&super{2};)%%%齋藤滉平%%%&super{1};, 渡部祐也&super{1};, 藤原隆司&super{1};, 高柳敏幸&super{1};, 長谷川淳也&super{2}; [口頭発表].
*科学研究費補助金 [#v6c08721]
+平成29-31年度 「化学反応遷移状態動力学観測の理論設計」
&br; 研究代表 高柳敏幸 &br;(平成31年度)
&br; 研究代表 高柳敏幸 &br;(平成31年度 研究経費 800千円)
+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」
&br; 研究代表 高柳敏幸 &br;(平成31年度 研究経費 1,700千円)