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The Journal of Chemical Physics|July 15, 2019
Machine-learned electron correlation model based on correlation energy density at complete basis set limitTakuro Nudejima, Yasuhiro Ikabata, Junji Seino, et al.The Journal of Chemical Physics|November 14, 2020
Machine-learned electron correlation model based on frozen core approximationYasuhiro Ikabata, Ryo Fujisawa, Junji Seino, et al.The Journal of Chemical Physics|July 2, 2018
Semi-local machine-learned kinetic energy density functional with third-order gradients of electron densityJunji Seino, Ryo Kageyama, Mikito Fujinami, et al.Journal of Computational Chemistry|March 29, 2020
Spin-flip approach within time-dependent density functional tight-binding method: Theory and applicationsMayu Inamori, Takeshi Yoshikawa, Yasuhiro Ikabata, et al.The Journal of Chemical Physics|May 3, 2019
Extension and acceleration of relativistic density functional theory based on transformed density operatorYasuhiro Ikabata, Takuro Oyama, Masao Hayami, et al.The Journal of Chemical Physics|May 26, 2023
Unveiling controlling factors of the S0/S1 minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theoryTakeshi Yoshikawa, Yasuhiro Ikabata, Hiromi Nakai, et al.Physical Chemistry Chemical Physics : PCCP|October 7, 2016
The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energiesYusuke Tsukamoto, Yasuhiro Ikabata, Jonathan Romero, et al.The Journal of Physical Chemistry. A|October 14, 2022
Experimental and Theoretical Evidence for Relativistic Catalytic Activity in C-H Activation of <i>N</i>-Phenylbenzamide Using a Cationic Iridium ComplexChinami Takashima, Hisaki Kurita, Hideaki Takano, et al.The Journal of Physical Chemistry. A|January 11, 2023
Divide-and-Conquer Linear-Scaling Quantum Chemical ComputationsHiromi Nakai, Masato Kobayashi, Takeshi Yoshikawa, et al.The Journal of Chemical Physics|May 17, 2018
Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximationYasuhiro Ikabata, Risa Aiba, Toru Iwanade, et al.Pageof 3