Kimihiko Hirao (Y Kawashima)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 19

Top Venues

The journal of physical chemistry. A

Journal of chemical theory and computation

The Journal of chemical physics

Journal of computational chemistry

RIKEN

This page only lists publications with an associated author ORCID identifier.

Affiliation History

RIKEN Apr 01 2018

Japan

Advisor :: R-CCS

Publications

Dae-Hwan Ahn, Takahito Nakajima, Kimihiko Hirao, Jong-Won Song
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). Journal of chemical theory and computation (2024)
Kimihiko Hirao, Takahito Nakajima, Bun Chan
Exploiting the Correlation between the 1s, 2s, and 2p Energies for the Prediction of Core-Level Binding Energies of Si, P, S, and Cl species. The journal of physical chemistry. A (2024)
Dae-Hwan Ahn, Takahito Nakajima, Kimihiko Hirao, Jong-Won Song
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). Journal of chemical theory and computation (2024)
Dae-Hwan Ahn, Takahito Nakajima, Kimihiko Hirao, Jong-Won Song
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). Journal of chemical theory and computation (2024)
Kimihiko Hirao, Takahito Nakajima, Bun Chan
Exploiting the Correlation between the 1s, 2s, and 2p Energies for the Prediction of Core-Level Binding Energies of Si, P, S, and Cl species. The journal of physical chemistry. A 128 (33) (2024)
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 158 (6) (2023)
Kimihiko Hirao, Takahito Nakajima, Bun Chan
Core-Level 2s and 2p Binding Energies of Third-Period Elements (P, S, and Cl) Calculated by Hartree-Fock and Kohn-Sham Δ S CF Theory. The journal of physical chemistry. A (2023)
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. Journal of computational chemistry (2023)
Kimihiko Hirao, Han-Seok Bae, Jong-Won Song, Bun Chan
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 (19) (2022)
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. The journal of physical chemistry. A 125 (16) (2021)
Bun Chan, William Dawson, Takahito Nakajima, Kimihiko Hirao
Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels. The journal of physical chemistry. A (2021)
Kimihiko Hirao, Takahito Nakajima, Bun Chan, Jong-Won Song, Han-Seok Bae
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 124 (50) (2020)
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. Journal of computational chemistry 41 (14) (2020)
Kimihiko Hirao, Bun Chan, Jong-Won Song, Han-Seok Bae
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 124 (39) (2020)
Bun Chan, Kimihiko Hirao
Rapid Prediction of Ultraviolet-Visible Spectra from Conventional (Non-Time-Dependent) Density Functional Theory Calculations. The journal of physical chemistry letters 11 (18) (2020)
Bun Chan, Yukio Kawashima, William Dawson, Michio Katouda, Takahito Nakajima, Kimihiko Hirao
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 15 (2) (2019)
Kimihiko Hirao, Kazuya Ishimura, Motoyuki Shiga
Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term. The Journal of chemical physics 150 (12) (2019)
Dae-Hwan Ahn, Takeshi Sato, Jong-Won Song, Kimihiko Hirao
Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP+LRD Method. The journal of physical chemistry. A 123 (32) (2019)
Yukio Kawashima, Kimihiko Hirao
Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets. The journal of physical chemistry. A 121 (9) (2017)

Kimihiko Hirao.css-eqlu8i{font-size:small;padding-left:4px;} (Y Kawashima)

Publication Activity (10 Years)

Top Topics

Top Venues

Kimihiko Hirao (Y Kawashima)