Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules. - Yusuke Ootani; Tetsuya Taketsugu (J. Comput. Chem., 2012)

Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer. - Xue-Fang Yu; Shohei Yamazaki; Tetsuya Taketsugu (J. Comput. Chem., 2012)

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method. - Satoshi Maeda; Tetsuya Taketsugu; Keiji Morokuma (J. Comput. Chem., 2014)

Nontotally symmetric trifurcation of an SN2 reaction pathway. - Yu Harabuchi; Yuriko Ono; Satoshi Maeda; Tetsuya Taketsugu; Kristopher Keipert; Mark S. Gordon (J. Comput. Chem., 2016)

Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition. - Yosuke Sumiya; Tetsuya Taketsugu; Satoshi Maeda (J. Comput. Chem., 2017)

Automated error control in divide-and-conquer self-consistent field calculations. - Masato Kobayashi; Toshikazu Fujimori; Tetsuya Taketsugu (J. Comput. Chem., 2018)

All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects. - Yusuke Kondo; Masato Kobayashi; Tomoko Akama; Takeshi Noro; Tetsuya Taketsugu (J. Comput. Chem., 2018)

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. - Raman K. Singh; Takeshi Iwasa; Tetsuya Taketsugu (J. Comput. Chem., 2018)

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. - Muneaki Kamiya; Tetsuya Taketsugu (J. Comput. Chem., 2019)

First Principles Calculations Toward Understanding SERS of 2, 2′-Bipyridyl Adsorbed on Au, Ag, and Au-Ag Nanoalloy. - Masato Takenaka; Yoshikazu Hashimoto; Takeshi Iwasa; Tetsuya Taketsugu; Gediminas Seniutinas; Armandas Balcytis; Saulius Juodkazis; Yoshiaki Nishijima (J. Comput. Chem., 2019)

Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone. - Yusuke Ootani; Aya Satoh; Yu Harabuchi; Tetsuya Taketsugu (J. Comput. Chem., 2020)

Cover Image. - Shuichi Ebisawa; Takuro Tsutsumi; Tetsuya Taketsugu (J. Comput. Chem., 2021)

Geometric analysis of anharmonic downward distortion following paths. - Shuichi Ebisawa; Takuro Tsutsumi; Tetsuya Taketsugu (J. Comput. Chem., 2021)

Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theory. - Toshikazu Fujimori; Masato Kobayashi; Tetsuya Taketsugu (J. Comput. Chem., 2021)

Total and orbital density-based analyses of molecules revealing long-range interaction regions. - Masatoshi Hasebe; Takuro Tsutsumi; Tetsuya Taketsugu; Takao Tsuneda (J. Comput. Chem., 2023)

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 (J. Comput. Chem., 2023)

Front Cover. - Satoi Wada; Takuro Tsutsumi; Kenichiro Saita; Tetsuya Taketsugu (J. Comput. Chem., 2024)

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. - Satoi Wada; Takuro Tsutsumi; Kenichiro Saita; Tetsuya Taketsugu (J. Comput. Chem., 2024)

Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals. - Tatsuhiro Nakanishi; Takuro Tsutsumi; Yuriko Ono; Kazuki Sada; Tetsuya Taketsugu (J. Comput. Chem., 2025)