活動報告・予告/Annual Reports/高柳研究室2010 の履歴(No.17)
研究室教員†
発表論文†
- "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 + F2 and Mu + F2 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 [CH3NO2･(H2O)n]-(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 RgBe2O2 and RgBe2O2Rg (Rg = 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(H2O)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, in press.
- "Roaming dynamics in the MgH + H -> Mg + H2 reaction: Quantum dynamics calculations," T. Takayanagi, T. Tanaka, Chem. Phys. Lett., in press.
学会発表†
- 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(H2O)4," (埼玉大学1, JAEA2, 横浜市立大3) 菅原修一1, 吉川武宏1, 高柳敏幸1, 志賀基之2, 立川仁典3 [ポスター発表].
- "Theoretical study of the H + F2 and Mu + F2 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1, JAEA2, 横浜市立大3) 吉川武宏1, 菅原修一1, 高柳敏幸1, 志賀基之2, 立川仁典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1，JAEA2，横浜市立大3) 吉川 武宏1，菅原 修一1，高柳 敏幸1，志賀 基之2，立川 仁典3 [口頭発表].
外部資金獲得状況†
- 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
