活動報告・予告 / Annual Reports/高柳研究室2010

研究室教員

発表論文

  1. "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).
  2. "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).
  3. "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).
  4. "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).
  5. "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).
  6. "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).
  7. "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).
  8. "Roaming dynamics in the MgH + H -> Mg + H2 reaction: Quantum dynamics calculations," T. Takayanagi, T. Tanaka, Chem. Phys. Lett., 504, 130-135 (2011).

学会発表

外部資金獲得状況

  1. 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
  2. 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