Murakami Tatsuhiro
助教
村上 龍大 ムラカミ タツヒロ むらかみ たつひろ
プロフィール
最終学歴・学位
上智大学大学院 理工学研究科 理工学専攻 博士後期課程 修了
専門・研究分野
理論化学，化学反応動力学
研究
研究テーマ
副生成物の抑制や環境汚染物質の除去に関わる複雑かつ多様な化学反応機構の解明は、理論化学における重要な課題の一つです。情報科学に基づく機械学習技術と理論化学を融合した学際的アプローチにより、複雑な反応の理解を深め、新たな分子材料設計への応用を目指しています。
研究キーワード
計算化学，分子動力学シミュレーション，原子核量子効果
詳細情報
Paper
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, in press, e202500494 (2025) DOI: http://doi.org/10.1002/cphc.202500494
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
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
Book
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
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, in press, e202500494 (2025) DOI: http://doi.org/10.1002/cphc.202500494
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
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
Book
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
所属学会：
分子科学会
理論化学会
原子衝突学会
日本化学会
分子科学会
理論化学会
原子衝突学会
日本化学会
連絡先
研究室
9号館435室
内線番号
内線4425
メールアドレス
murakamit●tmu.ac.jp
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