27. H. Matsubuchi, D. Hayashi, D. Okamoto, A. Noguchi, S. Nakagawa, T. Takayanagi, T. Murakami*, “Solvent Effects on the Selectivity of Ambimodal Dipolar/Diels–Alder Cycloadditions: A Study Using Explicit Solvation Models” ChemPhysChem, 26, e202500494 (2025) DOI: http://doi.org/10.1002/cphc.202500494 [Selected as a Front Cover]
26. T. Murakami*, H. Ota, S. Nakagawa, K. Okada, M. Tachikawa, T. Takayanagi, “Attractive Force-Induced Isotope Effects through Ring-Polymer Molecular Dynamics Simulations for the Barrierless Reaction between HNCO and H3+ Isotopologues: H3+, H2D+, HD2+, and D3+” J. Phys. Chem A, 129, 2308-2316 (2025) DOI: https://doi.org/10.1021/acs.jpca.4c08648
25. S. Harayama*, S. Kuma, N. Kimura, K. C. Chartkunchand, M. Baba, T. Murakami, T. Takayanagi, K. Yagi, T. Yamaguchi, Y. Nakano, T. Azuma*, “Fermi resonance in the radiative vibrational cooling dynamics of N2O+” Phys. Rev. A, 111, 032803 (2025) DOI: https://doi.org/10.1103/PhysRevA.111.032803
24. T. Murakami*, H. Ueno, Y. Kikuma, T. Takayanagi*, “Nuclear Quantum Effects in the Ionic Dissociation Dynamics of HCl on the Water Ice Cluster” Molecules, 30, 442 (2025) DOI: https://doi.org/10.3390/molecules30030442 [Selected as a Journal Title Story]
23. K. Okada*, S. Kawasaki, K. Sakimoto, H. A. Schuessler, T. Murakami, H. Ueno, T. Takayanagi, “Investigation of the Gas-Phase N2+ + CH3CN Reaction at Low Temperatures” J. Phys. Chem. A, 129, 1116-1124 (2025) DOI: https://doi.org/10.1021/acs.jpca.4c07284
22. T. Murakami*, S. Nakagawa, H. Ota, K. Okada, T. Takayanagi*, “Kinetics and Ring-Polymer Molecular Dynamics Studies of the H3+ + HNCO → H2 + HNCOH+ / H2NCO+ Branching Reaction on a Developed Full-Dimensional Potential Energy Surface.” ACS Earth Space Chem., 8, 2294-2302 (2024) DOI: https://doi.org/10.1021/acsearthspacechem.4c00214
21. T. Murakami*, N. Matsumoto, T. Takayanagi, “Computational study on the bifurcation mechanism in the H2CO- + CH3Cl →CH3CH2O + Cl- / H2CO + CH3 + Cl- reaction: The importance of intramolecular vibrational redistributions”, Comput. Theor. Chem., 1240, 114835 (2024) DOI: https://doi.org/10.1016/j.comptc.2024.114835
20. T. Murakami*, D. Hayashi, Y. Kikuma, K. Yamaki, T. Takayanagi, “Temperature effects on the branching dynamics in the model ambimodal (6 + 4)/(4 + 2) intramolecular cycloaddition reaction”, J. Comput. Chem., 45, 2778-2785 (2024) DOI: https://doi.org/10.1002/jcc.27484
19. T. Murakami*, T. Takayanagi*, “Computational study of the post-transition state dynamics for the OH + CH3OH reaction probed by photodetachment of the CH3O-(H2O) anion”, Phys. Chem. Chem. Phys., 26, 19195-19206 (2024) DOI: https://doi.org/10.1039/D4CP01466A
18. T. Murakami*, S. Takahashi, Y. Kikuma, T. Takayanagi*, “Theoretical Study of the Thermal Rate Coefficients of the H3+ + C2H4Reaction: Dynamics Study on a Full-Dimensional Potential Energy Surface”, Molecules, 29, 2789 (2024) DOI: https://doi.org/10.3390/molecules29122789
17. T. Murakami*, Y. Kikuma, D. Hayashi, S. Ibuki, S. Nakagawa, H. Ueno, T. Takayanagi, “Molecular dynamics simulation study of post-transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels-Alder cycloaddition”, J. Phys. Org. Chem., 37, e4611 (2024) DOI: https://doi.org/10.1002/poc.4611
16. T. Murakami*, N. Matsumoto, T. Fujihara, T. Takayanagi*, “Possible Roles of Transition Metal Cations in the Formation of Interstellar Benzene via Catalytic Acetylene Cyclotrimerization”, Molecules, 28, 7454 (2023) DOI: https://doi.org/10.3390/molecules28217454
15. T. Murakami*, Y. Kikuma, S. Ibuki, N. Matsumoto, K. Ogino, Y. Hashimoto, T. Takayanagi, “Machine learning-assisted study of correlation between post-transition-state bifurcation and initial phase information at ambimodal transition state”, J. Phys. Org. Chem., 36, e4561 (2023) DOI: https://doi.org/10.1002/poc.4561
14. T. Murakami*, S. Ibuki, T. Takayanagi, “Molecular dynamics simulations and machine-learning assisted study of the reaction path bifurcation: Application to the intramolecular Diels-Alder cycloaddition between cyclobutadiene and butadiene”, Comput. Theor. Chem., 1227, 114239 (2023) DOI: https://doi.org/10.1016/j.comptc.2023.114239
13. T. Murakami*, S. Ibuki, Y. Hashimoto, Y. Kikuma, T. Takayanagi, “Dynamics study of the post-transition-state-bifurcation process of the (HCOOH)H+ → CO + H3O+ / HCO+ + H2O dissociation: application of machine-learning techniques”, Phys. Chem. Chem. Phys., 25, 14016-14027 (2023) DOI: https://doi.org/10.1039/D3CP00252G
12. Y. Hashimoto, T. Takayanagi, T. Murakami*, “Theoretical Calculations of the Thermal Rate Coefficients for the Interstellar NH3+ + H2 → NH4+ + H Reaction on a New Δ-Machine-Leaning Potential Energy Surface”, ACS Earth Space Chem., 7, 623-631 (2023) DOI: https://doi.org/10.1021/acsearthspacechem.2c00384
11. T. Murakami, N. Matsumoto, T. Takayanagi, T. Fujihara*, “The importance of nuclear dynamics in reaction mechanisms of acetylene cyclotrimerization catalyzed by Fe+-compounds”, J. Organomet. Chem., 987-988, 122643 (2023) DOI: https://doi.org/10.1016/j.jorganchem.2023.122643
10. T. Murakami*, K. Ogino, Y. Hashimoto, T. Takayanagi*, “Ring-polymer Molecular Dynamics Simulation for the Adsorption of H2 on Ice Clusters (H2O)n (n=8, 10, and 12)”, ChemPhysChem, 24, e202200939 (2023) DOI: https://doi.org/10.1002/cphc.202200939 [Selected as a Cover Feature]
09. T. Murakami*, R. Iida, Y. Hashimoto, Y. Takahashi, S. Takahashi , T. Takayanagi*, “Ring-Polymer Molecular Dynamics and Kinetics for the H- + C2H2 → H2 + C2H- Reaction Using the Full-Dimensional Potential Energy Surface”, J. Phys. Chem. A, 126, 9244-9258 (2022) DOI: https://doi.org/10.1021/acs.jpca.2c05851
08. T. Murakami*, T. Takayanagi*, “Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe+ Attached to Water Ice Clusters: Quantum Chemistry Calculation Study”, Molecules, 27, 7767 (2022) DOI: https://doi.org/10.3390/molecules27227767
07. T. Murakami*, T. Takayanagi*, “Triplet-quintet spin-crossover efficiency in β-hydrogen transfer between Fe(C2H5)+ and HFe(C2H4)+”, Comput. Theor. Chem., 1217, 113888 (2022) DOI: https://doi.org/10.1016/j.comptc.2022.113888
06. T. Murakami, T. J. Frankcombe*, “Non-adiabatic quantum molecular dynamics by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method: multi-set and single-set formalisms”, J. Chem. Phys., 150, 144112 (2019) DOI: https://doi.org/10.1063/1.5084749
05. T. Murakami, T. J. Frankcombe*, “Accurate quantum molecular dynamics for multidimensional systems by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method”, J. Chem. Phys., 149, 134113 (2018) DOI: https://doi.org/10.1063/1.5046643
04. J. A. Schmidt, M. Kyte, F. F. Østerstrøm, L. M.T. Joelsson, H. C. Knap, S. Jørgensen, O. J. Nielsen, T. Murakami, M. S. Johnson*, “On Adduct formation and reactivity in the OCS + OH reaction: A combined theoretical and experimental study”, Chem. Phys. Lett., 675, 111-117 (2017) DOI: https://doi.org/10.1016/j.cplett.2017.03.005
03. T, Murakami, A. Ohta, T. Suzuki, K. Ikeda, S. O. Danielache, S. Nanbu*, “Theoretical studies of ultraviolet induced photodissociation dynamics of sulfuric acid”, Chem. Phys., 452, 17-24 (2015) DOI: https://doi.org/10.1016/j.chemphys.2015.01.009
02. T. Murakami, M. Nakazono, A. Kondorskiy, T. Ishida, S. Nanbu*, “Photochemical dynamics of indolylmaleimide derivatives”, Phys. Chem. Chem. Phys., 14, 11546-11555 (2012) DOI: https://doi.org/10.1039/C2CP41269A
01. M. Nakazono*, A. Jinguji, S. Nanbu, R. Kuwano, Z. Zheng, K. Saita, Y. Oshikawa, Y. Mikuni, T. Murakami, Y. Zhao, S. Sasaki, K. Zaitsu, “Fluorescence and chemiluminescence properties of indolylmaleimides: experimental and theoretical studies”, Phys. Chem. Chem. Phys., 12, 9783-9793 (2010) DOI: https://doi.org/10.1039/C003021J
01. T. Murakami and S. Nanbu,“Intersystem Crossing Reaction for Fluorescent 10-Methyl-9(10H)-Acridone via Dioxetanone Intermediates: On-the-Fly Nonadiabatic ONIOM Molecular Dynamics with Particle Mesh Ewald Method and Thermodynamics Simulations”, in C. Zhu (Ed.), “Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics 1st edition”, published by Jenny Stanford Pub. (2022). eBook ISBN 9781003319214 DOI: https://doi.org/10.1201/9781003319214-1
01. 村上龍大，高柳敏幸「アストロケミストリーの展望：理論化学の役割と挑戦」，理論化学会誌・フロンティア, 6, 3, 88-93, (2024) https://www.jstc.org/journal