Kimihiko Hirao

机构：Kyoto University, RIKEN Center for Computational Science · ORCID：0000-0002-9545-7569

发表论文 733 篇 · 总被引 29730 次 · h-index 81

代表论文

Koopmans’-Type Theorem in Kohn–Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals (2021 · The Journal of Physical Chemistry A · 被引 28)
An improved Slater’s transition state approximation (2021 · The Journal of Chemical Physics · 被引 25)
A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation (2020 · Fuel · 被引 24)
Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals (2020 · Journal of Computational Chemistry · 被引 23)
A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes (2019 · Journal of Chemical Theory and Computation · 被引 20)
The core ionization energies calculated by delta SCF and Slater’s transition state theory (2023 · The Journal of Chemical Physics · 被引 18)