Takayanagi Lab.

[165] "Quantum chemical study of dissociative electron attachment to D-ribose and D-fructose," T. Fujita, M. Kondo, T. Takayanagi, Comp. Theo. Chem., 1075, 70-76 (2016).

[166] "Quantum transition state dynamics of the cyclooctatetraene unimolecular reaction on ab initio potential energy surfaces," C. Tokizaki, T. Yoshida, T. Takayanagi, Chem. Phys., 469-470, 97-104 (2016).

[167] " Effects of temperature and isotopic substitution on electron attachment dynamics of guanine-cytosine base pair: Ring-polymer and classical molecular dynamics simulations," Y. Minoshima, Y. Seki, T. Takayanagi, M. Shiga, Chem. Phys., 472, 1-8 (2016).

[168] "ミュオニウム化学反応の新展開," 高柳敏幸, 吉田崇彦, J. Comput. Chem. Jpn., Vol. 15, No. 5, pp. 119-123 (2016).

[169] "The effects of water microsolvation on the C₂O₄^-<->CO₂・CO₂^- core switching reaction : perspective from exploration of pathways on the potential energy surfaces of small [(CO₂)₂(H₂O)_n]^- (n = 1 and 2) clusters," M. Kondo, T. Takayanagi, Comp. Theo. Chem., 1105, 61-68 (2017).

[170] "Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule," T. Takayanagi, K. Suzuki, T. Yoshida, Y. Kita, M. Tachikawa, Chem. Phys. Lett., 675, 118-123 (2017).

[171] "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).

[172] "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, p13798-13806, (2017).

[173] "新しい量子ビーム・ミュオン分光と・E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., 16, pp. A12-A17 (2017).

[174] "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).

[175] "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].

[176] "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].

[177] "Quantum dynamics calculations for e⁺ + LiH → Li⁺ + [H^-; e⁺] dissociative positron attachment using a pseudopotential model", K. Suzuki, T. Takayanagi, Y. Kita, M. Tachikawa, T. Oyamada, Comp. Theo. Chem., 1123, 135-141 (2018).

[178] "Automated reaction path searches for spin-forbidden reactions", T. Takayanagi, T. Nakatomi, J. Comput. Chem., 39, 1319-1326 (2018).

[179] "On the ion-pair dissociation mechanisms in the small NaCl-(H₂O)₆ cluster: a perspective from reaction path search calculations", T. Takayanagi, T. Nakatomi, Y. Yonetani, J. Comput. Chem., 39, 1835-1842 (2018) [Selected as a front cover article].

[180] "Reduction of OH vibrational frequencies in amino acids by positron attachment", Y. Sugiura, K. Suzuki, T. Takayanagi, Y. Kita, M. Tachikawa, J. Comput. Chem., 39, 2060-2066 (2018).

[181] "Quantum simulation verifies the stability of an 18 coordinated antinium-helium complex", E. Ozama, S. Adachi, T. Takayanagi, M. Shiga, Chem. Eur. J., 24, 48, 12716-12721 (2018).

[182] "Theoretical interpretation of photoelectron spectrum of (Au-CO₂)^- anion", Y. Watabe, T. Miyazaki, E. Ozama, T. Takayanagi, Y. Suzuki, Comp. Theo. Chem.,1140, 56-62 (2018) .

[183] "Nuclear quantum effects in direct ionization processes of pure helium clusters: path-integral and ring-polymer molecular dynamics simulations on the diatomics-in-molecule potential energy surfaces", K. Suzuki, T. Miyazaki, T. Takayanagi, M. Shiga, Phys. Chem. Chem. Phys., 20, 26489-26499 (2018).

[184] "陽電子が拓く物・ｿ・ﾌ科学 第7回 原子・分子の陽電子束縛状態と対消滅率の第一原理計算"，・立川仁典， 北幸海， 小山田隆行， 高柳敏幸，原子衝突学会誌 しょうとつ, 15, 113-126 (2018).

[185] "Quantum dynamics calculation of the annihilation spectrum for positron-proline scattering", Y. Sugiura, K. Suzuki, S. Koido, T. Takayanagi, Y. Kita, M. Tachikawa, Comp. Theo. Chem., 1147, 1-7 (2019).

[186] "Spin-inversion mechanisms in the reactions of transition metal cations (Sc⁺, Ti⁺, V⁺, Cr⁺, Mn⁺, Fe⁺, Co⁺, Ni⁺, and Cu⁺) with OCS in the gas phase: a perspective fromautomated reaction path search calculations", T. Nakatomi, S. Koido, Y. Watabe, T. Takayanagi, Int. J. Quantum Chem.,119, e25908 (2019).

[187] "Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer to Form Zwitterionic Structure", K. Suzuki, Y. Sugiura, T. Takayanagi, Y. Kita, M. Tachikawa, J. Phys. Chem. A, 123, 1217-1224 (2019).

[188] "Automated reaction path search calculations of spin-inversion mechanisms in the ^6,4,2Nb + C₂H₄ reaction", M. Kawano, S. Koido, T. Nakatomi, Y. Watabe, T. Takayanagi, Comp. Theo. Chem., 1155, 31-37 (2019).

[189] "Positron binding to hydrocarbon molecules: Calculation using the positron-electron correlation polarization potential", Y. Sugiura, T. Takayanagi, Y. Kita, M. Tachikawa, Eur. Phys. J. D, 73: 162 (2019).

[190] "Theoretical Study on the Spectroscopic Observation of Intersystem Crossing between ³B₁ and ¹A₁ States of GeH₂ Using the GeH₂^- (²B₁) Anion", Y. Watabe, T. Miyazaki, T. Takayanagi, Y. Suzuki, J. Phys. Chem. A, 123, 5734-5740 (2019).

[191] "Ionization dynamics of Ne-doped helium clusters at low temperature: Ring-polymer molecular dynamics simulations including electronically nonadiabatic transitions", T. Miyazaki, T. Takayanagi, Comp. Theo. Chem., 1163, 112537 (2019).

[192] "Computational analysis of two-state reactivity in β-hydride elimination mechanisms of Fe(II) and Co(II)-alkyl complexes supported by β-diketiminate ligand", T. Takayanagi, K. Saito, H. Suzuki, Y. Watabe, T. Fujihara, Organometallics, 38, 3582-3589 (2019).