Tetsuya Taketsugu

18 papers Journal 18
YearRankTypeTitle / Venue / Authors
2025 J jnl
Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals.
J. Comput. Chem.
Tatsuhiro Nakanishi, Takuro Tsutsumi, Yuriko Ono, Kazuki Sada, Tetsuya Taketsugu
2024 J jnl
Ab initio molecular dynamics study of intersystem crossing dynamics for MH
J. Comput. Chem.
Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu
2024 J jnl
Front Cover.
J. Comput. Chem.
Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu
2023 J jnl
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry.
J. Comput. Chem.
Takao Tsuneda, Hiroki Sumitomo, Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu
2023 J jnl
Total and orbital density-based analyses of molecules revealing long-range interaction regions.
J. Comput. Chem.
Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, Takao Tsuneda
2021 J jnl
Cover Image.
J. Comput. Chem.
Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu
2021 J jnl
Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theory.
J. Comput. Chem.
Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
2021 J jnl
Geometric analysis of anharmonic downward distortion following paths.
J. Comput. Chem.
Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu
2020 J jnl
Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone.
J. Comput. Chem.
Yusuke Ootani, Aya Satoh, Yu Harabuchi, Tetsuya Taketsugu
2019 J jnl
Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: An application to the A-band photodissociation of CH3I.
J. Comput. Chem.
Muneaki Kamiya, Tetsuya Taketsugu
2019 J jnl
First Principles Calculations Toward Understanding SERS of 2, 2′-Bipyridyl Adsorbed on Au, Ag, and Au-Ag Nanoalloy.
J. Comput. Chem.
Masato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, Tetsuya Taketsugu, Gediminas Seniutinas, Armandas Balcytis, Saulius Juodkazis, Yoshiaki Nishijima
2018 J jnl
All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects.
J. Comput. Chem.
Yusuke Kondo, Masato Kobayashi, Tomoko Akama, Takeshi Noro, Tetsuya Taketsugu
2018 J jnl
Automated error control in divide-and-conquer self-consistent field calculations.
J. Comput. Chem.
Masato Kobayashi, Toshikazu Fujimori, Tetsuya Taketsugu
2018 J jnl
Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic NimCun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters.
J. Comput. Chem.
Raman K. Singh, Takeshi Iwasa, Tetsuya Taketsugu
2017 J jnl
Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition.
J. Comput. Chem.
Yosuke Sumiya, Tetsuya Taketsugu, Satoshi Maeda
2016 J jnl
Nontotally symmetric trifurcation of an S
J. Comput. Chem.
Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, Mark S. Gordon
2014 J jnl
Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.
J. Comput. Chem.
Satoshi Maeda, Tetsuya Taketsugu, Keiji Morokuma
2012 J jnl
Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer.
J. Comput. Chem.
Xue-Fang Yu, Shohei Yamazaki, Tetsuya Taketsugu