Tetsuya Taketsugu

According to our database, Tetsuya Taketsugu authored at least 18 papers between 2012 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

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., April, 2024

Front Cover.

Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu

J. Comput. Chem., April, 2024

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., January, 2023

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

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

Geometric analysis of anharmonic downward distortion following paths.

Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu

J. Comput. Chem., 2021

Cover Image.

Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu

J. Comput. Chem., 2021

2020

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

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

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

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

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

Automated error control in divide-and-conquer self-consistent field calculations.

Masato Kobayashi, Toshikazu Fujimori, Tetsuya Taketsugu

J. Comput. Chem., 2018

2017

Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition.

Yosuke Sumiya, Tetsuya Taketsugu, Satoshi Maeda

J. Comput. Chem., 2017

2016

Nontotally symmetric trifurcation of an S_N2 reaction pathway.

Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, Mark S. Gordon

J. Comput. Chem., 2016

2014

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.

Satoshi Maeda, Tetsuya Taketsugu, Keiji Morokuma

J. Comput. Chem., 2014

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

<i>Ab initio</i> molecular dynamics approach to tunneling splitting in polyatomic molecules.

Yusuke Ootani, Tetsuya Taketsugu

J. Comput. Chem., 2012