Takayanagi Lab.

[193] "Spin-inversion mechanisms in O₂ binding to a model heme complex revisited by density function theory calculations", K. Saito, Y. Watabe, T. Fujihara, T. Takayanagi, J. Hasegawa, J. Comput. Chem., 41,1130-1138 (2020).

[194] "化学ダイナミクスにおける核量子効果：経路積分分子動力学法とリングポリマー分子動力学法の応用", 高柳敏幸, 宮崎貴暉, 分子シミュレーション学会誌　アンサンブル, 22, 8-13 (2020).

[195] "Reduced-dimentionality quantum dynamics study of the ³Fe(CO)₄ + H₂ → ¹FeH₂(CO)₄ spin-inversion reaction ", T. Takayanagi, Y. Watabe, T. Miyazaki, Molecules, 25(4), 882 (2020).

[196] "Positron-electron correlation-polarization potential model for positron binding in polyatomic molecules", Y. Sugiura, H. Suzuki, T. Otomo, T. Miyazaki, T. Takayanagi, M. Tachikawa, J. Comput. Chem., 41,1576-1585 (2020).

[197] "Theoretical calculation of positron annihilation spectrum using positron-electron correlation-polarization potential", Y. Sugiura, T. Takayanagi, M. Tachikawa, Int. J. Quant. Chem., 120, e26376 (2020).

[198] "Spin-invesion mechanisms in O₂ binding to a model heme compound: A perspective from nonadiabatic wave packet calculations", K. Saito, Y. Watabe, T. Miyazaki, T. Takayanagi, J. Hasegawa, J. Comput. Chem., 41, 2527-2537 (2020) [Selected as a front cover article].

[199] "Quantum dynamics analysis of transition-state spectrum for the SH + H₂S → H₂S + SH reaction", T. Takayanagi, Phys. Chem. Chem. Phys., 22, 19845-19854 (2020).

[200] "Franck-Condon simulations of transition-state spectra for the OH + H₂O and OD + D₂O reactions", Y. Sugiura, T. Takayanagi, Phys. Chem. Chem. Phys., 22, 20685-20692 (2020).

[201] "Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations", H. Suzuki, T. Otomo, R. Iida, Y. Sugiura, T. Takayanagi, M. Tachikawa, Phys. Rev. A, 102, 052830 (2020).

[202] "ミュオン・ミュオニウム化学研究のすすめ", 高柳敏幸, 宮崎貴暉, J. Comput. Chem. Jpn., 19, 51-56 (2020).

[203] "Theoretical Analysis of the Formylmethylene Anion Photoelectron Spectrum: Importance of Wolff Rearrangement Dynamics", T. Miyazaki, Y. Watabe, Y. Hashimoto, Y. Takahashi, Y. Sugiura, K. Saito, T. Takayanagi, J. Phys. Chem. A, 124, 9721-9728 (2020).

[204] "Quantum calculations of photoelectron spectra of the OH^-・NH₃ anion: Implications for OH + NH₃ → H₂O + NH₂ reaction dynamics", K. Saito, Y. Sugiura, T. Miyazaki, Y. Takahashi, T. Takayanagi, Phys. Chem. Chem. Phys., 23, 6950-6958 (2021).

[205] "Application of Reaction Path Search Calculations to Potential Energy Surface Fits", T. Takayanagi, J. Phys. Chem. A, 125, 3994-4002 (2021).

[206] "S_N1 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, Comput. Theor. Chem., 1201, 113278 (2021).

[207] "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).

[208] "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).

[209] "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).

[210] "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).

[211] "分子の振動励起状態を経由した陽電子‐電子対消滅過程の理論計算", 高柳敏幸, 鈴木春哉，大友拓真，飯田龍聖，立川仁典, 陽電子科学, 18, 27-34 (2022).

[212] "Two-state reactivity in the acetylene cyclotrimerization reaction catalyzed by a single atomic transition-metal ion: The case for V⁺ and Fe⁺ Computational and Theoretical Chemistry", T. Takayanagi, Comput. Theor. Chem., 1211, 113682 (2022).

[213] "Nuclear Quantum Effects in H₂ Adsorption Dynamics on a Small Water Cluster Studied with Ring-Polymer Molecular Dynamics Simulations",
H. Suzuki, T. Otomo, K. Ogino, Y. Hashimoto, T. Takayanagi, ACS Earth Space Chem., 6, 1390-1396 (2022).

[214] "Triplet-quintet spin-crossover efficiency in β-hydrogen transfer between Fe(C₂H₅)⁺ and HFe(C₂H₄)⁺", T. Murakami, T. Takayanagi, Comput. Theor. Chem., 1217, 113888 (2022).

[215] "Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe⁺ Attached to Water Ice Clusters: Quantum Chemistry Calculation Study", T. Murakami, T. Takayanagi, Molecules, 27(22), 7767 (2022).

[216] "Ring-Polymer Molecular Dynamics and Kinetics for the H^- + C₂H₂ → H₂ + C₂H^- Reaction Using the Full-Dimensional Potential Energy Surface", T. Murakami, R. Iida, Y. Hashimoto, Y. Takahashi, S. Takahashi, T. Takayanagi, J. Phys. Chem. A, 126, 9244-9258 (2022).

[217] "Ring-polymer Molecular Dynamics Simulation for the Adsorption of H₂ on Ice Clusters (H₂O)_n (n=8, 10, and 12)", T. Murakami, K. Ogino, Y. Hashimoto, T. Takayanagi, ChemPhysChem, 24, e202200939 (2023) [Selected as a Cover Feature article].

[218] "The importance of nuclear dynamics in reaction mechanisms of acetylene cyclotrimerization catalyzed by Fe⁺-compounds", T. Murakami, N. Matsumoto, T. Takayanagi, T. Fujihara, J. Organomet. Chem., 987-988, 122643 (2023).

[219] "Theoretical Calculations of the Thermal Rate Coefficients for the Interstellar NH₃⁺ + H₂ → NH₄⁺+ H Reaction on a New Δ-Machine Learning Potential Energy Surface",
Y. Hashimoto, T. Takayanagi, T. Murakami, ACS Earth Space Chem., 7, 623-631 (2023).

[220] "Dynamics study of the post-transition-state-bifurcation process of the (HCOOH)H⁺ → CO + H₃O⁺ / HCO⁺ + H₂O dissociation: Application of machine-learning techniques", T. Murakami, S. Ibuki, Y. Hashimoto, Y. Kikuma, T. Takayanagi, Phys. Chem. Chem. Phys., 25, 14016-14027(2023).

[221] "Molecular dynamics simulations and machine-learning assisted study of the reaction path bifurcation: Application to the intramolecular Diels-Alder cycloaddition between cyclobutadiene and butadiene", T. Murakami, S. Ibuki, T. Takayanagi, Comput. Theor. Chem., 1227, 114239 (2023).

[222] "Machine learning-assisted study of correlation between post-transition-state bifurcation and initial phase information at the ambimodal transition state", T. Murakami, Y. Kikuma, S. Ibuki, N. Matsumoto, K. Ogino, Y. Hashimoto, T. Takayanagi, J. Phys. Org. Chem., 36(11), e4561 (2023).

[223] "Possible Roles of Transition Metal Cations in the Formation of Interstellar Benzene via Catalytic Acetylene Cyclotrimerization", T. Murakami, N. Matsumoto, T. Fujihara, T. Takayanagi, Molecules, 28(21), 7454 (2023).