活動報告・予告/Annual Reports/高柳研究室2017 の変更点


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*研究室教員 [#g8c6b66c]
-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 [#nabe0d1f]
+"Theoretical analyses of the time-resolved nuclear dynamics of the transition state for the 1, 3, 5, 7-cyclooctatetraene unimolecular reaction", C.Tokizaki, T.Yoshida, T.Takayanagi, '''Comp. Theo. Chem.''',  ''1112'', 20-26 (2017).
+"新しい量子ビーム・ミュオン分光と理論的アプローチ," 飯沼裕美,大場優生,河村成肇,高妻孝光,菅原洋子,高柳敏幸, 立川仁典''', J. Comput. Chem. Jpn., Vol. 16, No. 1, pp. A12-A17 (2017)'''
+"Photoexcited Ag ejection from a low-temperature He cluster: A simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics", Y. Seki, T. Takayanagi, M. Shiga, '''Phys. Chem. Chem. Phys.''', ''19'', pp. 13798-13806 (2017).
+"Theoretical study on anomalous kinetic isotope effects in H/Mu addition to pyrazine: Effects of water microsolvation in solution kinetics", T.Takayanagi, S.Koido, '''Comp. Theo. Chem.''',  ''1115'', 4-12 (2017).
+"Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonances" T. Takayanagi, '''Phys. Chem. Chem. Phys.''', ''19'', 29125 - 29133 (2017) ''[Selected as 2017 PCCP HOT Articles]''.
+"Fundamental peak disappears upon binding of noble gas:a case of vibrational spectrum of PtCO in argon matrix" Y. Ono, K. Yagi, T. Takayanagi, T. Taketsugu, '''Phys. Chem. Chem. Phys.''', ''20'', 3296-3302 (2018) ''[Selected as 2018 PCCP HOT Articles]''.
+"Quantum dynamics calculations for '''e'''&super{+}; + LiH → Li&super{+}; + [H&super{-};; '''e'''&super{+};] dissociative positron attachment using a  pseudopotential model" K. Suzuki, T. Takayanagi, Y. Kita, M. Tachikawa, T.  Oyamada, '''Comp. Theo. Chem.''', ''1123'' , 135 - 141 (2018). 
+"Automated reaction path searches for spin-forbidden reactions" T. Takayanagi, T. Nakatomi, '''J. Comput. Chem.''', in press.
+"On the ion-pair dissociation mechanisms in the small NaCl-(H&subsc{2};O)&subsc{6}; cluster: a perspective from reaction path search calculations" T. Takayanagi, T. Nakatomi, Y. Yonetani '''J. Comput. Chem.''', in press.

*学会発表 [#oa246020]
-CC Symposium of ICCSE 2017 (Thessaloniki, Greece, 2017/04/22-25).
--"A simulation study of photoexcited Ag ejection from low-temperature helium clusters by ring-polymer molecular dynamics", (&super{1};Saitama University,  &super{2};JAEA) %%%SEKI, Yusuke%%%&super{1};;  TAKAYANAGI, Toshiyuki&super{1};; SHIGA, Motoyuki&super{2};, [Poster presentation]
--"Theoretical analyses of the time-resolved nuclear dynamics of the transition state for the cyclooctatetraene unimolecular reaction", (&super{1};Saitama University) %%%TOKIZAKI, Chihiro%%%&super{1};; YOSHIDA, Takahiko&super{1};; TAKAYANAGI, Toshiyuki&super{1};, [Poster presentation]

-33&super{rd}; Symposium on Chemical Kinetics and Dynamics (Nagoya, Japan, 2017/06/07-09).
--"A simulation study of photoexcited Ag ejection from low-temperature helium clusters by ring-polymer molecular dynamics", (&super{1};Saitama University,  &super{2};JAEA) %%%SEKI, Yusuke%%%&super{1};;  TAKAYANAGI, Toshiyuki&super{1};; SHIGA, Motoyuki&super{2};, [Poster presentation]
--"Theoretical analyses of the time-resolved transition state dynamics for  cyclooctatetraene", (&super{1};Saitama University) %%%TOKIZAKI, Chihiro%%%&super{1};; YOSHIDA, Takahiko&super{1};; TAKAYANAGI, Toshiyuki&super{1};, [Poster presentation]
--"Theoretical study of dissociation reaction dynamics induced by positron attachment", (&super{1};Saitama University, &super{2};Yokohama City University) %%%SUZUKI, Kento%%%&super{1};; TAKAYANAGI, Toshiyuki&super{1};; TACHIKAWA, Masanori&super{2};; KITA, Yukiumi&super{2};, [Poster presentation]
-XIV International Workshop on Quantum Reactive Scattering (Trieste, Itaiy, 2017/07/03-06).
--"FREQUENCY-DOMAIN AND TIME-DOMAIN TRANSITION STATE SPECTROSCOPY OF CYCLOOCTATETRAENE",%%%T. Takayanagi%%%, [invited talk]
-第11回分子科学討論会(仙台, 2017/09/15-18).
--"シクロオクタテトラエン単分子反応における周波数および時間依存領域の遷移状態分光", (埼玉大院・理工) %%%鴇崎千裕%%%, 吉田崇彦, 高柳敏幸 [口頭発表].
--"量子ヘリウムクラスターにおける光誘起原子脱離ダイナミクス", (埼玉大院・理工&super{1};, 日本原子力研究開発機構&super{2};) %%%関悠佑%%%&super{1};, 高柳敏幸&super{1};, 志賀基之&super{2}; [口頭発表].
--"脱プロトン化水クラスターH&subsc{3};O&subsc{2};&super{-};のMu置換による構造変化", (埼玉大・理&super{1};, 埼玉大院・理工&super{2};, 日本原子力研究開発機構&super{3};) %%%小座間瑛記%%%&super{1};, 関悠佑&super{2};, 高柳敏幸&super{2};, 志賀基之&super{3}; [ポスター発表].
-化学反応経路探索のニューフロンティア2017(仙台, 2017/09/14).
--"ピラジンへのH /Mu原子付加についての理論研究", (埼玉大・理) %%%小井土勝一%%%,  高柳敏幸 [ポスター発表].
-BIT’s 1st Annual Conference of Quantum World, CQW2017(Changsha, China, 2017/10/16-18).
--"Quantum Dynamics Simulations of Atoms and Molecules Embeded in Low-temperature Helium Clusters",%%%T. Takayanagi%%%, [invited talk]
-第18回大つくば物理化学セミナー(草津, 2017/11/25-26).
--"脱プロトン化水二量体H&subsc{3};O&subsc{2};&super{-};のミュオニウム置換による構造変化", (埼玉大・理&super{1};, 埼玉大院・理工&super{2};, 日本原子力研究開発機構&super{3};) %%%小座間瑛記%%%&super{1};, 関悠佑&super{2};, 高柳敏幸&super{2};, 志賀基之&super{3}; [口頭発表].
--"ピラジンへのH/Mu付加反応の理論研究", (埼玉大・理) %%%小井土勝一%%%,  高柳敏幸 [口頭発表].
--"RPMD法によるイオン化ヘリウムクラスターのダイナミクスの解析", (埼玉大・理&super{1};, 埼玉大院・理工&super{2};, 日本原子力研究開発機構&super{3};) %%%鈴木健人%%%&super{1};, 関悠佑&super{2};, 高柳敏幸&super{2};, 志賀基之&super{3}; [口頭発表].
-CC Symposium of ICCSE 2018 (Thessaloniki, Greece, 2018/03/14-18).
--"Real-time nonadiabatic ionization dynamics of low-temperature helium clusters using ring-polymer MD method", (&super{1};Saitama University,  &super{2};JAEA) %%%SUZUKI, Kento%%%&super{1};; TAKAYANAGI, Toshiyuki&super{1};; SEKI, Yusuke&super{1};; SHIGA, Motoyuki&super{2};, [Short Oral & Poster]
--"Path Integral Molecular Dynamics study of structures of Ac&super{3+};-doped helium clusters", (&super{1};Saitama University,  &super{2};JAEA) %%%OZAMA, Eiki%%%&super{1};; ADACHI Sadia&super{1};; TAKAYANAGI, Toshiyuki&super{1};; SHIGA, Motoyuki&super{2};, [Short Oral & Poster]
--"Quantum dynamics calculations of transition state spectra of gas-phase chemical reactions", (&super{1};Saitama University) %%%TAKAYANAGI, Toshiyuki%%%&super{1};,  [invited talk]
*科学研究費補助金 [#b1a0084e]
+平成27-29年度 「全原子を量子論で取り扱う凝縮系化学反応動力学理論の開発」
&br; 研究代表 高柳敏幸 &br;(平成29年度 研究経費 800千円)
+平成28-29年度 「星間分子進化における水素分子触媒機構の寄与に関する理論研究」
&br; 研究代表 高柳敏幸 &br;(平成29年度 研究経費 1,800千円)
+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29年度 研究経費 2,000千円)