Tetsuya Taketsugu

Publication Activity (10 Years)

Years Active: 2012-2024
Publications (10 Years): 15

Top Topics

Molecular Dynamics

Connected Regions

Top Venues

J. Comput. Chem.

Publications

Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu
Front Cover. J. Comput. Chem. 45 (9) (2024)
Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu
(M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfaces. J. Comput. Chem. 45 (9) (2024)
Takao Tsuneda, Hiroki Sumitomo, Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry. J. Comput. Chem. 44 (2) (2023)
Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, Takao Tsuneda
Total and orbital density-based analyses of molecules revealing long-range interaction regions. J. Comput. Chem. 44 (31) (2023)
Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theory. J. Comput. Chem. 42 (9) (2021)
Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu
Cover Image. J. Comput. Chem. 42 (1) (2021)
Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu
Geometric analysis of anharmonic downward distortion following paths. J. Comput. Chem. 42 (1) (2021)
Yusuke Ootani, Aya Satoh, Yu Harabuchi, Tetsuya Taketsugu
Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone. J. Comput. Chem. 41 (16) (2020)
Masato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, Tetsuya Taketsugu, Gediminas Seniutinas, Armandas Balcytis, Saulius Juodkazis, Yoshiaki Nishijima
First Principles Calculations Toward Understanding SERS of 2, 2′-Bipyridyl Adsorbed on Au, Ag, and Au-Ag Nanoalloy. J. Comput. Chem. 40 (8) (2019)
Muneaki Kamiya, Tetsuya Taketsugu
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. 40 (2) (2019)
Raman K. Singh, Takeshi Iwasa, Tetsuya Taketsugu
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. 39 (23) (2018)
Masato Kobayashi, Toshikazu Fujimori, Tetsuya Taketsugu
Automated error control in divide-and-conquer self-consistent field calculations. J. Comput. Chem. 39 (15) (2018)
Yusuke Kondo, Masato Kobayashi, Tomoko Akama, Takeshi Noro, Tetsuya Taketsugu
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. 39 (16) (2018)
Yosuke Sumiya, Tetsuya Taketsugu, Satoshi Maeda
Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition. J. Comput. Chem. 38 (2) (2017)
Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, Mark S. Gordon
2 reaction pathway. J. Comput. Chem. 37 (5) (2016)
Satoshi Maeda, Tetsuya Taketsugu, Keiji Morokuma
Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method. J. Comput. Chem. 35 (2) (2014)
Xue-Fang Yu, Shohei Yamazaki, Tetsuya Taketsugu
Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer. J. Comput. Chem. 33 (20) (2012)
Yusuke Ootani, Tetsuya Taketsugu
molecular dynamics approach to tunneling splitting in polyatomic molecules. J. Comput. Chem. 33 (1) (2012)