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Kimihiko Hirao

Affiliations: 
Applied Chemistry University of Tokyo, Bunkyō-ku, Tōkyō-to, Japan 
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"Kimihiko Hirao"
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Parents

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Teijiro Yonezawa grad student 1974 Kyoto University (Japan)

Children

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Henryk A. Witek grad student 1999-2002 University of Tokyo
Ram Kinkar Roy post-doc 1998-1999 University of Tokyo

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Publications

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Hirao K, Nakajima T, Chan B, et al. (2023) The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy. Journal of Computational Chemistry
Hirao K, Nakajima T, Chan B, et al. (2023) The core ionization energies calculated by delta SCF and Slater's transition state theory. The Journal of Chemical Physics. 158: 064112
Hirao K, Bae HS, Song JW, et al. (2022) Vertical ionization potential benchmarks from Koopmans prediction of Kohn-Sham theory with long-range corrected (LC) functional. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 34
Hirao K, Nakajima T, Chan B. (2021) An improved Slater's transition state approximation. The Journal of Chemical Physics. 155: 034101
Hirao K, Bae HS, Song JW, et al. (2021) Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals. The Journal of Physical Chemistry. A
Hirao K, Nakajima T, Chan B, et al. (2020) Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals. The Journal of Physical Chemistry. A
Hirao K, Chan B, Song JW, et al. (2020) Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals. The Journal of Physical Chemistry. A
Shiroudi A, Hirao K, Yoshizawa K, et al. (2020) A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation Fuel. 281: 118798
Ahn DH, Sato T, Song JW, et al. (2019) Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP+LRD Method. The Journal of Physical Chemistry. A
Chan B, Kawashima Y, Dawson W, et al. (2019) A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes. Journal of Chemical Theory and Computation
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