1986 - 1987 Design of New Methods for the Theory of Structure and Reaction of Excited Molecules.
1986 - 1986 気相,クラスター,溶液反応の理論的研究
1982 - 1982 クラスター展開法による励起分子の理論的研究
Theory of Chemical Reactions
Electron Correlation Theory
Electronic Structure Theory of Molecules
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Papers (257):
Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee. The core ionization energies calculated by delta SCF and Slater’s transition state theory. The Journal of Chemical Physics. 2023. 158. 6. 064112-064112
Takahito Nakajima, Kimihiko Hirao, Bun Chan. Higher-order transition state approximation. The Journal of Chemical Physics. 2022. 156. 11. 114112-114112
Kimihiko Hirao, Takahito Nakajima, Bun Chan. An improved Slater’s transition state approximation. The Journal of Chemical Physics. 2021. 155. 3. 034101-034101
Kimihiko Hirao, Han-Seok Bae, Jong-Won Song, Bun Chan. Koopmans-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range Corrected (LC) Functionals. J.Phys.Chem.A. 2021. 125. 3489-3502
Kimihiko Hirao. The K computer: User-friendly. Science. 2012. 338. 6111. 1149
Toru Matsui, Hideaki Miyachi, Yasuteru Shigeta, Kimihiko Hirao. Metal-Assisted Proton Transfer in Guanine-Cytosine Pair: An Approach from Quantum Chemistry. Some Applications of Quantum Mechanics. 2012
HIRAO Kimihiko. Social responsibility of scientists. 2010. 63. 2. 113-113