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Kimihiko Hirao

riken

81H-index
735Paper Count
2.9WCitation Count
Published Papers 191
Publication Date
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Validation of Long-Range-Corrected LC2gau Functional for Koopmans' Prediction of Core and Valence Ionization Energies with Diverse Data
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-04-29
err0
PREAI
errHirao, Kimihiko; Ahn, Dae-Hwan; Song, Jong-Won; Chan, Bun; Nakajima, Takahito
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Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree-Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP)
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-08-06
err0
PREAI
errAhn, Dae-Hwan; Nakajima, Takahito; Hirao, Kimihiko; Song, Jong-Won
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Neighbor effect on conformational spaces of alanine residue in azapeptides
errHELIYON
IF3.6
err2024-06-01
err0
errOAAI
errLee, Ho-Jin; Liu, Shi-Wei; Sulyok-Eiler, Mate; Harmat, Veronika; Farkas, Viktor; Banoczi, Zoltan; El Khabchi, Mouna; Fan, Hua-Jun Shawn; Hirao, Kimihiko; Song, Jong-Won
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The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-09-14
err4
errOAAI
errHirao, Kimihiko; Nakajima, Takahito; Chan, Bun; Lee, Ho-Jin
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The core ionization energies calculated by delta SCF and Slater's transition state theory
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-02-13
err10
PREAI
errHirao, Kimihiko; Nakajima, Takahito; Chan, Bun; Lee, Ho-Jin
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Higher-order transition state approximation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-03-17
err7
PREAI
errNakajima, Takahito; Hirao, Kimihiko; Chan, Bun
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An improved Slater's transition state approximation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-07-15
err14
PREAI
errHirao, Kimihiko; Nakajima, Takahito; Chan, Bun
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A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation
errFUEL
IF7.5
err2020-12-01
err22
PREAI
errShiroudi, Abolfazl; Hirao, Kimihiko; Yoshizawa, Kazunari; Altarawneh, Mohammednoor; Abdel-Rahman, Mohamed A.; El-Meligy, Asmaa B.; El-Nahas, Ahmed M.
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Application of accelerated long-range corrected exchange functional [LC-DFT(2Gau)] to periodic boundary condition systems: CO adsorption on Cu(111) surface
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-03-12
err2
PREAI
errMishima, Kenji; Kaneko, Masanori; Song, Jong-Won; Kawai, Hiroki; Yamashita, Koichi; Hirao, Kimihiko
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Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionals
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2020-02-28
err19
PREAI
errHirao, Kimihiko; Chan, Bun; Song, Jong-Won; Bhattarai, Kamala; Tewary, Subrata
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A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-01-31
err17
PREAI
errChan, Bun; Kawashima, Yukio; Dawson, William; Katouda, Michio; Nakajima, Takahito; Hirao, Kimihiko
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DFT/TD-DFT calculations of the electronic and optical properties of bis-N,N-dimethylaniline-based dyes for use in dye-sensitized solar cells
errJOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
IF4.7
err2018-12-01
err29
PREAI
errEl-Meligy, Asmaa B.; Koga, Nobuaki; Iuchi, Satoru; Yoshida, Kumi; Hirao, Kimihiko; Mangood, Ahmed H.; El-Nahas, Ahmed M.
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Accelerated Long-Range Corrected Exchange Functional Using a Two-Gaussian Operator Combined with One-Parameter Progressive Correlation Functional [LC-BOP(2Gau)]
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2018-11-19
err4
errOAAI
errSong, Jong-Won; Hirao, Kimihiko
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The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2018-09-18
err6
errOAAI
errChan, Bun; Kawashima, Yukio; Hirao, Kimihiko
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Correlation functional in screened-exchange density functional theory procedures
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2017-07-18
err12
PREAI
errChan, Bun; Kawashima, Yukio; Hirao, Kimihiko
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Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-04-24
err16
PREAI
errBoruah, Abhijit; Borpuzari, Manash Protim; Kawashima, Yukio; Hirao, Kimihiko; Kar, Rahul
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Blind test of density-functional-based methods on intermolecular interaction energies
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2016-09-23
err107
errOAAI
errTaylor, DeCarlos E.; Angyan, Janos G.; Galli, Giulia; Zhang, Cui; Gygi, Francois; Hirao, Kimihiko; Song, Jong Won; Rahul, Kar; von Lilienfeld, O. Anatole; Podeszwa, Rafat; Bulik, Ireneusz W.; Henderson, Thomas M.; Scuseria, Gustavo E.; Toulouse, Julien; Peverati, Roberto; Truhlar, Donald G.; Szalewicz, Krzysztof
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Performance of the OP Correlation Functional in Relation to Its Formulation: Influence of the Exchange Component and the Effect of Incorporating Same-Spin Correlations
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2016-03-01
err4
PREAI
errChan, Bun; Song, Jong-Won; Kawashima, Yukio; Hirao, Kimihiko
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From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2016-01-22
err40
PREAI
errChan, Bun; Kawashima, Yukio; Katouda, Michio; Nakajima, Takahito; Hirao, Kimihiko
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Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)]
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2015-10-13
err17
PREAI
errSong, Jong-Won; Hirao, Kimihiko
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Research Directions

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Co-authors
Cooperation Journals
D
Donald G. Truhlar
H-index: 187 · Papers: 1.9K
G
Gustavo E. Scuseria
H-index: 125 · Papers: 748
L
Laura Gagliardi
H-index: 97 · Papers: 1.1K
G
Giulia Galli
H-index: 94 · Papers: 803
C
Craig L. Hill
H-index: 92 · Papers: 568
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