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ORCIDKimihiko Hirao
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2020 – today
- 2024
[j20]Kimihiko Hirao
, Takahito Nakajima, Bun Chan, Ho-Jin Lee:
The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy. J. Comput. Chem. 45(3): 183-192 (2024)- 2020
- [j19]Kimihiko Hirao, Bun Chan, Jong-Won Song, Kamala Bhattarai, Subrata Tewary:
Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionals. J. Comput. Chem. 41(14): 1368-1383 (2020)
2010 – 2019
- 2019
- [j18]Bun Chan, Yukio Kawashima, Kimihiko Hirao:
The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method. J. Comput. Chem. 40(1): 29-38 (2019) - [j17]Jong-Won Song, Kimihiko Hirao:
Accelerated long-range corrected exchange functional using a two-gaussian operator combined with one-parameter progressive correlation functional [LC-BOP(2Gau)]. J. Comput. Chem. 40(1): 105-112 (2019) - 2017
- [j16]Bun Chan, Yukio Kawashima, Kimihiko Hirao:
Correlation functional in screened-exchange density functional theory procedures. J. Comput. Chem. 38(27): 2307-2315 (2017) - 2016
- [j15]Bun Chan, Jong-Won Song, Yukio Kawashima, Kimihiko Hirao:
Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations. J. Comput. Chem. 37(14): 1306-1312 (2016) - 2015
- [j14]Bun Chan, Jong-Won Song, Yukio Kawashima, Kimihiko Hirao:
Toward the complete range separation of non-hybrid exchange-correlation functional. J. Comput. Chem. 36(12): 871-877 (2015) - 2013
- [j13]Rahul Kar, Jong-Won Song, Kimihiko Hirao:
Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies. J. Comput. Chem. 34(11): 958-964 (2013) - [j12]Rahul Kar, Jong-Won Song, Takeshi Sato, Kimihiko Hirao:
Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactions. J. Comput. Chem. 34(27): 2353-2359 (2013) - 2011
- [j11]Jong-Won Song, Daoling Peng, Kimihiko Hirao:
A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97). J. Comput. Chem. 32(15): 3269-3275 (2011) - [c3]Akinori Yonezawa, Tadashi Watanabe, Mitsuo Yokokawa, Mitsuhisa Sato, Kimihiko Hirao:
Advanced Institute for Computational Science (AICS): Japanese National High-Performance Computing Research Institute and its 10-petaflops supercomputer "K". SC State of the Practice Reports 2011: 13:1-13:8 - 2010
- [c2]Kimihiko Hirao:
The next-generation supercomputer project and a plan for the advanced institute for computational science. ICS 2010: 3
2000 – 2009
- 2009
- [j10]Ayako Nakata, Takao Tsuneda, Kimihiko Hirao:
Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations. J. Comput. Chem. 30(16): 2583-2593 (2009) - 2008
- [j9]Seiken Tokura, Takeshi Sato, Takao Tsuneda, Takahito Nakajima, Kimihiko Hirao:
A dual-level state-specific time-dependent density-functional theory. J. Comput. Chem. 29(8): 1187-1197 (2008) - 2006
- [j8]Ram Kinkar Roy, V. Usha, Bhisma K. Patel, Kimihiko Hirao:
Acetalization and thioacetalization of cabonyl compounds: A case study based on global and local electrophilicity descriptors. J. Comput. Chem. 27(6): 773-780 (2006) - 2003
- [j7]Henryk A. Witek, Haruyuki Nakano, Kimihiko Hirao:
Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems. J. Comput. Chem. 24(12): 1390-1400 (2003) - [j6]Takao Tsuneda, Muneaki Kamiya, Kimihiko Hirao:
Regional self-interaction correction of density functional theory. J. Comput. Chem. 24(13): 1592-1598 (2003) - [c1]Takeshi Yanai, Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, So Hirata, Yukio Kawashima, Yoshihide Nakao, Muneaki Kamiya, Hideo Sekino, Kimihiko Hirao:
UTChem - A Program for ab initio Quantum Chemistry. International Conference on Computational Science 2003: 84-95 - 2002
- [j5]Takahito Nakajima, Takeshi Yanai, Kimihiko Hirao:
Relativistic electronic structure theory. J. Comput. Chem. 23(8): 847-860 (2002) - [j4]Henryk A. Witek, Yoong-Kee Choe, James P. Finley, Kimihiko Hirao:
Intruder state avoidance multireference Møller-Plesset perturbation theory. J. Comput. Chem. 23(10): 957-965 (2002) - [j3]Haruyuki Nakano, Ryuma Uchiyama, Kimihiko Hirao:
Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions. J. Comput. Chem. 23(12): 1166-1175 (2002) - 2001
- [j2]Susumu Yanagisawa, Takao Tsuneda, Kimihiko Hirao:
Investigation of the use of density functionals in second- and third-row transition metal dimer calculations. J. Comput. Chem. 22(16): 1995-2009 (2001) - 2000
- [j1]Yoshinao Nakagawa, Nobuo Tajima, Kimihiko Hirao:
A theoretical study of catalytic hydration reactions of ethylene. J. Comput. Chem. 21(14): 1292-1304 (2000)
Coauthor Index
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