活動報告・予告/Annual Reports/高柳研究室2021 の履歴(No.13)

研究室教員†

"Application of Reaction Path Search Calculations to Potential Energy Surface Fits", T. Takayanagi, J. Phys. Chem. A, 125, 3994-4002 (2021)
"SN1 reaction mechanisms of tert-butyl chloride in aqueous solution: What can be learned from reaction path search calculations and trajectory calculations for small hydrated clusters?", T. Otomo, H. Suzuki, R. Iida, and T, Takayanagi, Comp. Theo. Chem., 1201, 113278 (2021)
"Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster", Y. Hashimoto, K. Saito, T. Takayanagi, H. Tachikawa, Phys. Chem. Chem. Phys., 23, 16958-16965 (2021).
"On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion", Y. Takahashi, Y. Hashimoto, K. Saito and T. Takayanagi, Molecules, 26(23), 7250 (2021).
"Contribution of vibrational overtone excitations to positron annihilation rates for benzene and naphthalene", R. Iida, H. Suzuki, T, Takayanagi, M. Tachikawa, Phys. Rev. A, 104, 062807 (2021).
"Ring-polymer molecular dynamics calculations of thermal rate coefficients and branching ratios for the interstellar H3+ + CO → H2 + HCO+/HOC+ reaction and its deuterated analog", K. Saito, Y. Hashimoto, T, Takayanagi, J. Phys. Chem. A, 125, 10750–10756 (2021).

36th Symposium on Chemical Kinetics and Dynamics (Japan, 2021/06/02-04).
- "Quantum calculations of the transition-state spectrum of the OH + NH3 reaction", (1Saitama University) SAITO, Kohei1; SUGIURA, Yutaro1; MIYAZAKI, Takaaki1; TAKAHASHI, Yukinobu1; TAKAYANAGI, Toshiyuki1, [Poster presentation]
- "SN1 reaction mechanisms of tert-butyl chloride in aqueous solution", (1Saitama University) OTOMO, Takuma1; SUZUKI, Haruya1; IIDA, Ryusei1; TAKAYANAGI, Toshiyuki1, [Poster presentation]