Investigation of the use of density functionals in second- and third-row transition metal dimer calculations. - Susumu Yanagisawa; Takao Tsuneda; Kimihiko Hirao (J. Comput. Chem., 2001)

UTChem - A Program for ab initio Quantum Chemistry. - Takeshi Yanai; Haruyuki Nakano; Takahito Nakajima; Takao Tsuneda; So Hirata; Yukio Kawashima; Yoshihide Nakao; Muneaki Kamiya; Hideo Sekino; Kimihiko Hirao (International Conference on Computational Science, 2003)

Regional self-interaction correction of density functional theory. - Takao Tsuneda; Muneaki Kamiya; Kimihiko Hirao (J. Comput. Chem., 2003)

A dual-level state-specific time-dependent density-functional theory. - Seiken Tokura; Takeshi Sato; Takao Tsuneda; Takahito Nakajima; Kimihiko Hirao (J. Comput. Chem., 2008)

Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations. - Ayako Nakata; Takao Tsuneda; Kimihiko Hirao (J. Comput. Chem., 2009)

Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions. - Raman K. Singh; Takao Tsuneda (J. Comput. Chem., 2013)

Reactivity index based on orbital energies. - Takao Tsuneda; Raman K. Singh (J. Comput. Chem., 2014)

Orbital Energy-Based Reaction Analysis of SN2 Reactions. - Takao Tsuneda; Satoshi Maeda; Yu Harabuchi; Raman K. Singh (Comput., 2016)

Relationship between orbital energy gaps and excitation energies for long-chain systems. - Takao Tsuneda; Raman K. Singh; Ayako Nakata (J. Comput. Chem., 2016)

On low-lying excited states of extended nanographenes. - Takao Tsuneda; Raman K. Singh; Ayako Nakata (J. Comput. Chem., 2017)

Theoretical investigations on geometrical and electronic structures of silver clusters. - Takao Tsuneda (J. Comput. Chem., 2019)

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)