- 追加された行はこの色です。
- 削除された行はこの色です。
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*研究室教員 [#p5dc9aa5]
-教授 高柳 敏幸
*発表論文 [#sf4c9ede]
+"Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations," T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga and M. Tachikawa, Chem. Phys. Lett., in press.
+"Quantum reactive scattering calculations of H + F&subsc{2}; and Mu + F&subsc{2}; reactions on a new ab initio potential energy surface," T. Tanaka, T. Takayanagi, Chem. Phys. Lett., in press.
+"Theoretical Study on the Excess Electron Binding Mechanism in the [CH&subsc{3};NO&subsc{2};･(H&subsc{2};O)&subsc{'''n'''};]&super{-};('''n''' = 1-6)Anion Clusters," H. Motegi, T. Takayanagi, T. Tsuneda, K. Yagi, R. Nakanishi, T. Nagata, J. Phys. Chem. A, in press.
+"Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations," T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga and M. Tachikawa, Chem. Phys. Lett., 496, 14-19 (2010).
+"Quantum reactive scattering calculations of H + F&subsc{2}; and Mu + F&subsc{2}; reactions on a new ab initio potential energy surface," T. Tanaka, T. Takayanagi, Chem. Phys. Lett., 496, 248-253 (2010).
+"Theoretical study on the excess electron binding mechanism in the [CH&subsc{3};NO&subsc{2};･(H&subsc{2};O)&subsc{'''n'''};]&super{-};('''n''' = 1-6)anion clusters," H. Motegi, T. Takayanagi, T. Tsuneda, K. Yagi, R. Nakanishi, T. Nagata, J. Phys. Chem. A, 114, 8939-8947 (2010).
+"High-level ab initio electronic structure calculations of R&subsc{g};Be&subsc{2};O&subsc{2}; and R&subsc{g};Be&subsc{2};O&subsc{2};R&subsc{g}; (R&subsc{g}; = He, Ne, Ar, Kr and Xe) complexes," T. Kobayashi, K. Seki, T. Takayanagi, Chem. Phys. Lett., 498, 235-239 (2010).
+"Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H&subsc{2};O)&subsc{4}; cluster with path-integral molecular dynamics simulations," S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Tachikawa, Chem. Phys. Lett., 501, 238-244 (2011).
+"Electronic structure computational study of H and Mu addition to C=S double bonds," T. Kobayashi, K. Seki, T. Tanaka, T. Takayanagi, Comp. Theo. Chem., 963, 256-262 (2011).
+"Electronic structure calculation study of metal complexes with a phytosiderophore mugineic asid," M. Kato, S. Izuka, T. Fujihara, A. Nagasawa, S. Kawai, T. Tanaka, T. Takayanagi, Inorg. Chim. Acta, 370, 304-310 (2011).
+"Roaming dynamics in the MgH + H -> Mg + H&subsc{2}; reaction: Quantum dynamics calculations," T. Takayanagi, T. Tanaka, Chem. Phys. Lett., 504, 130-135 (2011).
*学会発表 [#eb6746a7]
-第26回化学反応討論会(広島, 2010/06/02-04).
--"Current status and perspective of chemical reaction dynamics," (埼玉大学) 高柳敏幸 [招待講演].
--"Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H&subsc{2};O)&subsc{4};," (埼玉大学&super{1};, JAEA&super{2};, 横浜市立大&super{3};) 菅原修一&super{1};, 吉川武宏&super{1};, 高柳敏幸&super{1};, 志賀基之&super{2};, 立川仁典&super{3};
--"Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H&subsc{2};O)&subsc{4};," (埼玉大学&super{1};, JAEA&super{2};, 横浜市立大&super{3};) 菅原修一&super{1};, 吉川武宏&super{1};, 高柳敏幸&super{1};, 志賀基之&super{2};, 立川仁典&super{3}; [ポスター発表].
--"Theoretical study of the H + F&subsc{2}; and Mu + F&subsc{2}; reactions," (埼玉大学) 田中友和, 高柳敏幸; [ポスター発表].
--"Path-integral molecular dynamics simulations of porphycene on semiempirical PM6 potential energy surfaces," (埼玉大学&super{1};, JAEA&super{2};, 横浜市立大&super{3};) 吉川武宏&super{1};, 菅原修一&super{1};, 高柳敏幸&super{1};, 志賀基之&super{2};, 立川仁典&super{3};
--"Path-integral molecular dynamics simulations of porphycene on semiempirical PM6 potential energy surfaces," (埼玉大学&super{1};, JAEA&super{2};, 横浜市立大&super{3};) 吉川武宏&super{1};, 菅原修一&super{1};, 高柳敏幸&super{1};, 志賀基之&super{2};, 立川仁典&super{3}; [ポスター発表].
-第4回分子科学討論会2010(大阪, 2010/09/14-17).
--"ポルフィセンの二重プロトン移動に関する理論的研究," (埼玉大学&super{1};，JAEA&super{2};，横浜市立大&super{3};) 吉川 武宏&super{1};，菅原 修一&super{1};，高柳 敏幸&super{1};，志賀 基之&super{2};，立川 仁典&super{3}; [口頭発表].
*外部資金獲得状況 [#i4a4b78f]
+2009～11年度 基盤研究(C) 研究代表者：高柳敏幸 低エネルギー電子による生体分子損傷の第一原理シミュレーション法の開発 3,800千円
+2010～11年度 特定領域研究 研究代表者：高柳敏幸 核の量子性を考慮したトリチウム化学反応過程の理論的研究 2,600千円
