Kimihiko Hirao
Kyoto University
H-index: 77
Asia-Japan
Top articles of Kimihiko Hirao
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy | Journal of Computational Chemistry | Kimihiko Hirao Takahito Nakajima Bun Chan Ho‐Jin Lee | 2024/1/30 |
Core-Level 2s and 2p Binding Energies of Third-Period Elements (P, S, and Cl) Calculated by Hartree–Fock and Kohn–Sham ΔSCF Theory | The Journal of Physical Chemistry A | Kimihiko Hirao Takahito Nakajima Bun Chan | 2023/9/13 |
The core ionization energies calculated by delta SCF and Slater’s transition state theory | The Journal of Chemical Physics | Kimihiko Hirao Takahito Nakajima Bun Chan Ho-Jin Lee | 2023/2/14 |
Higher-order transition state approximation | The Journal of Chemical Physics | Takahito Nakajima Kimihiko Hirao Bun Chan | 2022/3/21 |
Vertical ionization potential benchmarks from Koopmans prediction of Kohn–Sham theory with long-range corrected (LC) functional | Journal of Physics: Condensed Matter | Kimihiko Hirao Han-Seok Bae Jong-Won Song Bun Chan | 2022/3/7 |
Is charge-transfer excitation through a polyalkane single-bond chain an intramolecular charge-transfer?: EOM-CCSD and LC-BOP study | Chemical Physics Letters | Jong-Won Song Kimihiko Hirao | 2022/6/1 |
Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation | Advanced Theory and Simulations | El‐Abed Haidar Sherif Abdulkader Tawfik Catherine Stampfl Kimihiko Hirao Kazunari Yoshizawa | 2021/1 |
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 | Bun Chan William Dawson Takahito Nakajima Kimihiko Hirao | 2021/12/7 |
An improved Slater’s transition state approximation | The Journal of Chemical Physics | Kimihiko Hirao Takahito Nakajima Bun Chan | 2021/7/21 |
Koopmans’-type theorem in Kohn–Sham theory with optimally tuned long-range-corrected (LC) functionals | The Journal of Physical Chemistry A | Kimihiko Hirao Han-Seok Bae Jong-Won Song Bun Chan | 2021/4/20 |
Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals | Journal of Computational Chemistry | Kimihiko Hirao Bun Chan Jong‐Won Song Kamala Bhattarai Subrata Tewary | 2020/5/30 |
NWChem: Past, present, and future | The Journal of chemical physics | Edoardo Apra Eric J Bylaska Wibe A De Jong Niranjan Govind Karol Kowalski | 2020/5/14 |
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 | Kimihiko Hirao Takahito Nakajima Bun Chan Jong-Won Song Han-Seok Bae | 2020/12/4 |
NWChem | E Apra EJ Bylaska WA de Jong N Govind K Kowalski | 2020/5/14 | |
A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation | Fuel | Abolfazl Shiroudi Kimihiko Hirao Kazunari Yoshizawa Mohammednoor Altarawneh Mohamed A Abdel-Rahman | 2020/12/1 |
Application of accelerated long-range corrected exchange functional [LC-DFT (2Gau)] to periodic boundary condition systems: CO adsorption on Cu (111) surface | The Journal of Chemical Physics | Kenji Mishima Masanori Kaneko Jong-Won Song Hiroki Kawai Koichi Yamashita | 2020/3/14 |
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 | Kimihiko Hirao Bun Chan Jong-Won Song Han-Seok Bae | 2020/9/9 |
Supplemental Tables | Comparisons of host susceptibility to isogenic virulent and hypovirulent [CHV1-infected] strains of Cryphonectria parasitica among Castanea hosts and plant tissue types | CD Smart W Yuan R Foglia DL Nuss DW Fulbright | 2016 |
Rapid prediction of ultraviolet–visible spectra from conventional (non-time-dependent) density functional theory calculations | The Journal of Physical Chemistry Letters | Bun Chan Kimihiko Hirao | 2020/9/6 |
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