Yasuhiro Ikabata

发表

Local response dispersion method: A density‐dependent dispersion correction for density functional theory

H. Nakai, Yasuhiro Ikabata, 2015 .

Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules.

T. Fukushima, H. Nakai, Qi Wang, 2017, Journal of the American Chemical Society.

Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory.

H. Nakai, Yasuhiro Ikabata, 2012, The Journal of chemical physics.

An Air‐ and Water‐Stable B 4 N 4 ‐Heteropentalene Serving as a Host Material for a Phosphorescent OLED

T. Fukushima, Hideo Taka, H. Nakai, 2021, Angewandte Chemie.

An Air- and Water-Stable B4N4-Heteropentalene Serving as a Host Material for a Phosphorescent OLED.

T. Fukushima, Hideo Taka, H. Nakai, 2021, Angewandte Chemie.

Machine-learned electron correlation model based on correlation energy density at complete basis set limit.

Junji Seino, Takeshi Yoshikawa, Hiromi Nakai, 2019, The Journal of chemical physics.

Machine-learned electron correlation model based on frozen core approximation.

H. Nakai, Junji Seino, Yasuhiro Ikabata, 2020, The Journal of chemical physics.

Theoretical Study of Extremely Long yet Stable Carbon–Carbon Bonds: Effect of Attractive C···H Interactions and Small Radical Stabilization of Diamondoids

H. Nakai, J. Lee, Yasuhiro Ikabata, 2015 .

An Element‐Substituted Cyclobutadiene Exhibiting High‐Energy Blue Phosphorescence

T. Fukushima, C. Adachi, H. Nakai, 2021, Angewandte Chemie.

An Element-Substituted Cyclobutadiene Exhibiting High-Energy Blue Phosphorescence.

T. Fukushima, C. Adachi, H. Nakai, 2021, Angewandte Chemie.

Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method.

H. Nakai, Yasuhiro Ikabata, Takeshi Yoshikawa, 2020, The Journal of chemical physics.

Experimental and Theoretical Evidence for Relativistic Catalytic Activity in C-H Activation of N-Phenylbenzamide Using a Cationic Iridium Complex.

Yasuhiro Ikabata, T. Shibata, Chinami Takashima, 2022, The journal of physical chemistry. A.

Divide-and-Conquer Linear-Scaling Quantum Chemical Computations.

Masato Kobayashi, Junji Seino, Yasuhiro Ikabata, 2023, The journal of physical chemistry. A.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

Kyoung Chul Ko, H. Nakai, J. Lee, 2015, The Journal of chemical physics.

Picture-change correction in relativistic density functional theory.

H. Nakai, Yasuhiro Ikabata, 2021, Physical chemistry chemical physics : PCCP.

Tetraaryldiborane(4) Can Emit Dual Fluorescence Responding to the Structural Change around the B-B Bond.

T. Fukushima, N. Koch, H. Nakai, 2021, Angewandte Chemie.

The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies.

H. Nakai, Yasuhiro Ikabata, Y. Tsukamoto, 2016, Physical chemistry chemical physics : PCCP.

Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method using a Modified Chain-Of-Spheres Method.

H. Nakai, Toni M. Maier, Yasuhiro Ikabata, 2019, Journal of chemical theory and computation.

Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals

H. Nakai, Qi Wang, Y. Morita, 2017 .

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density.

Junji Seino, Hiromi Nakai, Yasuhiro Ikabata, 2018, The Journal of chemical physics.

Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study.

H. Nakai, Yasuhiro Ikabata, Qi Wang, 2018, The journal of physical chemistry. A.

Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications

Yoshifumi Nishimura, Hiromi Nakai, Mayu Inamori, 2020, J. Comput. Chem..

Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory.

H. Nakai, Toni M. Maier, Yasuhiro Ikabata, 2019, The Journal of chemical physics.

Decomposition of effective exchange integrals of radical dimers using bond energy density analysis

H. Nakai, Yasuhiro Ikabata, 2017 .

Assessment of local response dispersion method for open-shell systems

H. Nakai, Yasuhiro Ikabata, 2013 .

Local response dispersion method in periodic systems: Implementation and assessment

Hiromi Nakai, Yusuke Tsukamoto, Yutaka Imamura, 2015, J. Comput. Chem..

Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density.

H. Nakai, Toni M. Maier, Yasuhiro Ikabata, 2021, The Journal of chemical physics.

Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential

H. Nakai, Junji Seino, Yasuhiro Ikabata, 2020, Chemical Physics Letters.

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation.

H. Nakai, Feng Wang, Yasuhiro Ikabata, 2018, The Journal of chemical physics.

Relativistic local hybrid functionals and their impact on 1s core orbital energies.

H. Nakai, Toni M. Maier, Yasuhiro Ikabata, 2020, The Journal of chemical physics.

RAQET: Large‐scale two‐component relativistic quantum chemistry program package

Masahiko Nakano, Takeshi Yoshikawa, So Hirata, 2018, J. Comput. Chem..

Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals

Y. Morita, Yasuhiro Ikabata, A. Ueda, 2017, npj Quantum Materials.

Interpretation of intermolecular geometric isotope effect in hydrogen bonds: nuclear orbital plus molecular orbital study.

H. Nakai, Y. Imamura, Yasuhiro Ikabata, 2011, The journal of physical chemistry. A.

Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves

H. Nakai, Junji Seino, Yasuhiro Ikabata, 2019, Chemical Physics Letters.

Extension and acceleration of relativistic density functional theory based on transformed density operator.

H. Nakai, Masao Hayami, Junji Seino, 2019, The Journal of chemical physics.

Unveiling controlling factors of the S0/S1 minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory.

Yasuhiro Ikabata, K. Sakata, Hiromi Nakai, 2023, The Journal of chemical physics.

Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

H. Nakai, Junji Seino, Yasuhiro Ikabata, 2017 .