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ORCIDTetsuya Taketsugu
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2020 – today
- 2024
[j18]Satoi Wada
, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu:
Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfaces. J. Comput. Chem. 45(9): 552-562 (2024)- [j17]Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu:
Front Cover. J. Comput. Chem. 45(9): C1 (2024) - 2023
- [j16]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): 93-104 (2023) - [j15]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): 2391-2403 (2023) - 2021
- [j14]Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu:
Geometric analysis of anharmonic downward distortion following paths. J. Comput. Chem. 42(1): 27-39 (2021) - [j13]Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu:
Cover Image. J. Comput. Chem. 42(1): i (2021) - [j12]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): 620-629 (2021) - 2020
- [j11]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): 1549-1556 (2020)
2010 – 2019
- 2019
- [j10]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): 456-463 (2019) - [j9]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): 925-932 (2019) - 2018
- [j8]Masato Kobayashi, Toshikazu Fujimori, Tetsuya Taketsugu:
Automated error control in divide-and-conquer self-consistent field calculations. J. Comput. Chem. 39(15): 909-916 (2018) - [j7]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): 964-972 (2018) - [j6]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): 1878-1889 (2018) - 2017
- [j5]Yosuke Sumiya, Tetsuya Taketsugu, Satoshi Maeda:
Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition. J. Comput. Chem. 38(2): 101-109 (2017) - 2016
- [j4]Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, Mark S. Gordon:
Nontotally symmetric trifurcation of an SN2 reaction pathway. J. Comput. Chem. 37(5): 487-493 (2016) - 2014
- [j3]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): 166-173 (2014) - 2012
- [j2]Yusuke Ootani, Tetsuya Taketsugu:
Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules. J. Comput. Chem. 33(1): 60-65 (2012) - [j1]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): 1701-1708 (2012)
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