年別の研究成果
年別の研究成果
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2020
Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential
Fujinami, M., Kageyama, R., Seino, J., Ikabata, Y. & Nakai, H., 2020 6月, In: Chemical Physics Letters. 748, 137358.研究成果: Article › 査読
Open Access12 被引用数 (Scopus) -
Quantum chemical reaction prediction method based on machine learning
Fujinami, M., Seino, J. & Nakai, H., 2020, In: Bulletin of the Chemical Society of Japan. 93, 5, p. 685-693 9 p.研究成果: Article › 査読
9 被引用数 (Scopus) -
Solvent selection scheme using machine learning based on physicochemical description of solvent molecules: Application to cyclic organometallic reaction
Fujinami, M., Maekawara, H., Isshiki, R., Seino, J., Yamaguchi, J. & Nakai, H., 2020 7月, In: Bulletin of the Chemical Society of Japan. 93, 7, p. 841-845 5 p.研究成果: Article › 査読
5 被引用数 (Scopus) -
2019
Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves
Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2019 11月, In: Chemical Physics Letters. 734, 136732.研究成果: Article › 査読
Open Access17 被引用数 (Scopus) -
Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and discrete variables
Fujinami, M., Seino, J., Nukazawa, T., Ishida, S., Iwamoto, T. & Nakai, H., 2019, In: Chemistry Letters. 48, 8, p. 961-964 4 p.研究成果: Article › 査読
8 被引用数 (Scopus) -
2018
Erratum: Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density (Journal of Chemical Physics (2018) 148 (241705) DOI: 10.1063/1.5007230)
Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2018 8月 21, In: Journal of Chemical Physics. 149, 7, 079901.研究成果: Comment/debate › 査読
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Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density
Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2018 6月 28, In: Journal of Chemical Physics. 148, 24, 241705.研究成果: Article › 査読
41 被引用数 (Scopus)