Publications
Papers
Ultrafast Raman observation of the perpendicular intermediate phantom state of stilbene photoisomerization
Hikaru Kuramochi, Takuro Tsutsumi, Kenichiro Saita, Zhengrong Wei, Masahisa Osawa, Pardeep Kumar, Li Liu, Satoshi Takeuchi, Tetsuya Taketsugu, Tahei Tahara,
Nature Chemistry, 2024, 16, 22-27. (DOI: 10.1038/s41557-023-01397-6)Ab initio molecular dynamics study of intersystem crossing dynamics for <scp>MH<sub>2</sub></scp> (M?=?Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces
Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu,
Journal of Computational Chemistry, 2023, in press. (DOI: 10.1002/jcc.27271)Total and orbital density‐based analyses of molecules revealing long‐range interaction regions
Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, Takao Tsuneda,
Journal of Computational Chemistry, 2023, 1–13. (DOI: 10.1002/jcc.27204)Multi-state Energy Landscape for Photoreaction of Stilbene and Dimethyl-stilbene
Takuro Tsutsumi, Yuriko Ono, Tetsuya Taketsugu,
Journal of Chemical Theory and Computation, 2022, 18, 12, 7483–7495. (DOI: 10.1021/acs.jctc.2c00560)Theoretical study of carbon isotope effects in the nonclassical carbonyl cation CO/[M(CO) ]+ (M=Cu, Ag, Au; n=1-4)
Yuriko Ono, Takuro Tsutsumi, Yu Harabuchi, Tetsuya Taketsugu, Yasuhiko Fujii,
Chemical Physics Letters, 2022, 806, 140008-140008. (DOI: 10.1016/j.cplett.2022.140008)Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry
Takao Tsuneda, Hiroki Sumitomo, Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu,
Journal of Computational Chemistry, 2023, 44, 93–104. (DOI: 10.1002/jcc.27017)Dynamically Hidden Reaction Paths in the Reaction of CF3+ + CO
Kohei Oda, Takuro Tsutsumi, Srihari Keshavamurthy, Kenji Furuya, P. B. Armentrout, Tetsuya Taketsugu,
ACS Physical Chemistry Au, 2022, 2, 5, 388–398. (DOI: 10.1021/acsphyschemau.2c00012)Extension of natural reaction orbital approach to multiconfigurational wavefunctions
Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu,
The Journal of Chemical Physics, 2022, 157 (8), 084118-084118. (DOI: 10.1063/5.0098230)Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimension Space
Takuro Tsutsumi, Yuriko Ono, Tetsuya Taketsugu,
Topics in Current Chemistry, 2022, 380 (3), 19. (DOI: 10.1007/s41061-022-00377-7)Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement
Shuichi Ebisawa, Masatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, Tetsuya Taketsugu,
Physical Chemistry Chemical Physics, 2022, 24 (6), 3532-3545. (DOI: 10.1039/d1cp04491e)One-to-one correspondence between reaction pathways and reactive orbitals
Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, Takao Tsuneda,
Journal of Chemical Theory and Computation, 2021, 17 (11), 6901-6909. (DOI: 10.1021/acs.jctc.1c00693)Visualization of reaction route map and dynamical trajectory in reduced dimension
Takuro Tsutsumi, Yuriko Ono, Tetsuya Taketsugu,
Chemical Communications, 2021, 57 (89), 11734-11750. (DOI: 10.1039/d1cc04667e)Switching the relaxation pathway by steric effects in conjugated dienes
Tateharu Tentaku, Ryunosuke Atobe, Takuro Tsutsumi, Sota Satoh, Yu Harabuchi, Tetsuya Taketsugu, Taro Sekikawa,
Journal of Physics B: Atomic, Molecular and Optical Physics (Special issue: Ultrafast Science: Dynamics from Experiment and Theory), 2021, 54 (17), 174004. (DOI: 10.1088/1361-6455/ac274c)Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from o-Nitrophenol
Yuki Nitta, Oliver Schalk, Hironori Igarashi, Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu, Taro Sekikawa,
The Journal of Physical Chemistry Letters, 2021, 12 (1), 674-679. (DOI: 10.1021/acs.jpclett.0c03297)Geometric analysis of anharmonic downward distortion following paths
Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu,
Journal of Computational Chemistry, 2020, 42 (1), 27-39. (DOI: 10.1002/jcc.26430)Visualization of the Dynamics Effect: Projection of on-the-fly Trajectories to the Subspace Spanned by the Static Reaction Path Network
Takuro Tsutsumi, Yuriko Ono, Zin Arai, Tetsuya Taketsugu,
Journal of Chemical Theory and Computation, 2020, 16 (7), 4029-4037. (DOI: 10.1021/acs.jctc.0c00018)On-the-fly molecular dynamics study of the excited-state branching reaction of α-methyl-cis-stilbene
Takuro Tsutsumi, Yu Harabuchi, Rina Yamamoto, Satoshi Maeda, Tetsuya Taketsugu,
Chemical Physics, 2018, 515, 564-571. (DOI: 10.1016/j.chemphys.2018.08.017)Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling
Takuro Tsutsumi, Yuriko Ono, Zin Arai, Tetsuya Taketsugu,
Journal of Chemical Theory and Computation, 2018, 14 (8), 4263-4270. (DOI: 10.1021/acs.jctc.8b00176)Analyses of trajectory on-the-fly based on the global reaction route map
Takuro Tsutsumi, Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu,
Physical Chemistry Chemical Physics, 2018, 20 (3), 1364-1372. (DOI: 10.1039/c7cp06528k)
Books and Other Publications
Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map
Takuro Tsutsumi,
Springer Singapore, 2023. (ISBN:9789819973217)Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimension Space
Takuro Tsutsumi, Yuriko Ono, Tetsuya Taketsugu,
Springer International Publishing, 2022, 55-77. (ISBN: 9783031076572)
(Role: Contributor, Book title: New Horizons in Computational Chemistry Software)On-the-Fly Excited-State Molecular Dynamics Study Based on Spin-Flip Time-Dependent Density Functional Theory Approach: Photo-Branching Reaction of Stilbene and Stilbene Derivatives
Tetsuya Taketsugu, Takuro Tsutsumi, Yu Harabuchi, Takao Tsuneda,
Jenny Stanford Publishing Pte. Ltd., 2022. (ISBN: 9789814968423)
(Role: Contributor, Book title: Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics)
Computer Programs
T. Tsutsumi, K. Oda, J. Sakugawa, Y. Minegishi, A. Fujita, K. Iwata, R. Kambara, Y. Harabuchi, Y. Ono, T. Taketsugu, SPPR program, 2019-, Hokkaido University: Sapporo, Japan.
T. Tsutsumi, L. Qu, K. Mataki, Y. Ono, T. Taketsugu, Reaction Space Projector (ReSPer) program, 2018-, Hokkaido University: Sapporo, Japan.
Y. Harabuchi, M. Okai, R. Yamamoto, T. Tsutsumi, Y. Ono, T. Taketsugu, SPPR program, 2014-2018, Hokkaido University: Sapporo, Japan.
Misc.
次元縮約に基づく反応空間投影法：反応動力学解析へのアプローチ
堤 拓朗, 理論化学会誌「フロンティア」 5(2) 110-121 (2023年4月)Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions
Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu,
Chemrxiv, 2022. (DOI: 10.26434/chemrxiv-2022-gl6hq)Natural reaction orbitals
Suichi Ebisawa, Msatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, Tetsuya Taketsugu
Chemrxiv, 2021. (DOI: 10.33774/chemrxiv-2021-l5pck)Real-time Probing of an Atmospheric Photochemical Reaction by Ultrashort EUV Pulses: Nitrous Acid Release from o-Nitrophenol
Yuki Nitta, Oliver Schalk, Hironori Igarashi, Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu, Taro Sekikawa,
in Conference on Lasers and Electro-Optics, J. Kang, S. Tomasulo, I. Ilev, D. Müller, N. Litchinitser, S. Polyakov, V. Podolskiy, J. Nunn, C. Dorrer, T. Fortier, Q. Gan, and C. Saraceno, eds., OSA Technical Digest, 2021, (Optica Publishing Group), paper FTu4J.3. (DOI: 10.1364/cleo_qels.2021.ftu4j.3)沖縄科学技術大学院大学サイエンスフェスタでの実験教室出展報告：紙デバイスを用いたpH測定実験
愉 彦樺, 小松 雄士, 文野 優華, 堤 拓朗, 小川 雄大,
科学技術コミュニケーション, 2020, 26 17-28.優秀ポスター賞受賞寄稿「多次元データ縮約法による動的反応経路の可視化」
堤 拓朗, 理論化学会誌 フロンティア 2(1) 21-22 (2020年1月)優秀講演賞受賞寄稿「静的反応経路網に基づくAIMD古典軌道解析」
堤 拓朗, 理論化学会誌 フロンティア 1(1) 19-21 (2019年1月)