Kimihiko Hirao - Publications, H-index & Citations

Kimihiko Hirao

riken

81H指数

735论文数

2.9W被引数

收录论文 191

发表时间

Validation of Long-Range-Corrected LC2gau Functional for Koopmans' Prediction of Core and Valence Ionization Energies with Diverse Data LC2gau函数在用于预测核心和价电子电离能的Koopmans'理论中的验证及其与多样化数据的比较

JOURNAL OF PHYSICAL CHEMISTRY A

IF2.8

2025-04-29

PREAI

Hirao, Kimihiko; Ahn, Dae-Hwan; Song, Jong-Won; Chan, Bun; Nakajima, Takahito

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)远程校正的密度泛函理论，包括两个高斯hartree-fock算子，用于第二和第三行原子的高精度核心激发能量计算 (LC2gau-core-BOP)

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-08-06

PREAI

Ahn, Dae-Hwan; Nakajima, Takahito; Hirao, Kimihiko; Song, Jong-Won

Neighbor effect on conformational spaces of alanine residue in azapeptides

HELIYON

IF3.6

2024-06-01

OAAI

Lee, 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

The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2023-09-14

OAAI

Hirao, Kimihiko; Nakajima, Takahito; Chan, Bun; Lee, Ho-Jin

The core ionization energies calculated by delta SCF and Slater's transition state theory

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-02-13

PREAI

Hirao, Kimihiko; Nakajima, Takahito; Chan, Bun; Lee, Ho-Jin

Higher-order transition state approximation

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2022-03-17

PREAI

Nakajima, Takahito; Hirao, Kimihiko; Chan, Bun

An improved Slater's transition state approximation

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-07-15

PREAI

Hirao, Kimihiko; Nakajima, Takahito; Chan, Bun

A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation

FUEL

IF7.5

2020-12-01

PREAI

Shiroudi, Abolfazl; Hirao, Kimihiko; Yoshizawa, Kazunari; Altarawneh, Mohammednoor; Abdel-Rahman, Mohamed A.; El-Meligy, Asmaa B.; El-Nahas, Ahmed M.

Application of accelerated long-range corrected exchange functional [LC-DFT(2Gau)] to periodic boundary condition systems: CO adsorption on Cu(111) surface

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-03-12

PREAI

Mishima, Kenji; Kaneko, Masanori; Song, Jong-Won; Kawai, Hiroki; Yamashita, Koichi; Hirao, Kimihiko

Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionals

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2020-02-28

PREAI

Hirao, Kimihiko; Chan, Bun; Song, Jong-Won; Bhattarai, Kamala; Tewary, Subrata

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

IF5.5

2019-01-31

PREAI

Chan, Bun; Kawashima, Yukio; Dawson, William; Katouda, Michio; Nakajima, Takahito; Hirao, Kimihiko

DFT/TD-DFT calculations of the electronic and optical properties of bis-N,N-dimethylaniline-based dyes for use in dye-sensitized solar cells

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

IF4.7

2018-12-01

PREAI

El-Meligy, Asmaa B.; Koga, Nobuaki; Iuchi, Satoru; Yoshida, Kumi; Hirao, Kimihiko; Mangood, Ahmed H.; El-Nahas, Ahmed M.

Accelerated Long-Range Corrected Exchange Functional Using a Two-Gaussian Operator Combined with One-Parameter Progressive Correlation Functional [LC-BOP(2Gau)]

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2018-11-19

OAAI

Song, Jong-Won; Hirao, Kimihiko

The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2018-09-18

OAAI

Chan, Bun; Kawashima, Yukio; Hirao, Kimihiko

Correlation functional in screened-exchange density functional theory procedures 筛选交换密度泛函理论程序中的相关泛函

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2017-07-18

PREAI

Chan, Bun; Kawashima, Yukio; Hirao, Kimihiko

Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2017-04-24

PREAI

Boruah, Abhijit; Borpuzari, Manash Protim; Kawashima, Yukio; Hirao, Kimihiko; Kar, Rahul

Blind test of density-functional-based methods on intermolecular interaction energies

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2016-09-23

107

OAAI

Taylor, 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

Performance of the OP Correlation Functional in Relation to Its Formulation: Influence of the Exchange Component and the Effect of Incorporating Same-Spin Correlations OP相关函数的性能与其公式的关系: 交换成分的影响以及合并同自旋相关的影响

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2016-03-01

PREAI

Chan, Bun; Song, Jong-Won; Kawashima, Yukio; Hirao, Kimihiko

From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2016-01-22

PREAI

Chan, Bun; Kawashima, Yukio; Katouda, Michio; Nakajima, Takahito; Hirao, Kimihiko