豊橋技術科学大学

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Ikabata, Yasuhiro

Affiliation Information and Media Center
Title Associate Professor
Fields of Research Computational Chemistry, Quantum Chemistry, Theoretical Chemistry
Degree Doctor of Science (Waseda University)
Academic Societies American Chemical Society, The Chemical Society of Japan, Japan Society for Molecular Science, Japan Society of Theoretical Chemistry, Society of Computer Chemistry, Japan
E-mail ikabata.yasuhiro.lz@
Please append "tut.jp" to the end of the address above.
Researcher information URL(researchmap) Researcher information

Research

分子や分子の集合体からなる物質の性質を,理論計算やシミュレーションによってミクロな視点から解明することを研究テーマとしています。そのための方法論である電子状態理論,アルゴリズムの開発および計算化学のプログラム開発も行っています。光吸収,発光,触媒作用,生理活性などの機能を有する分子に興味を持っており,方法論として密度汎関数理論や密度汎関数近似に注目しています。

Theme1:Development of quantum chemical calculation methods

Selected publications and works

“Picture-change correction in relativistic density functional theory”, Y. Ikabata, H. Nakai, Phys. Chem. Chem. Phys. 23, 15458 (2021).

“Machine-learned electron correlation model based on frozen core approximation”, Y. Ikabata, R. Fujisawa, J. Seino, T. Yoshikawa, H. Nakai, J. Chem. Phys. 153, 184108 (2020).

“Machine-learned electron correlation model based on correlation energy density at complete basis set limit”, T. Nudejima, Y. Ikabata, J. Seino, T. Yoshikawa, H. Nakai, J. Chem. Phys. 151, 024104 (2019).

“Extension and acceleration of relativistic density functional theory based on transformed density operator”, Y. Ikabata, T. Oyama, M. Hayami, J. Seino, H. Nakai, J. Chem. Phys. 150, 164104 (2019).

“Extension of local response dispersion correction to excited-state calculation based on time-dependent density functional theory”, Y. Ikabata, H. Nakai, J. Chem. Phys. 137, 124106 (2012).

Theme2:Elucidation of physical property and reactivity using computational chemistry techniques

Selected publications and works

“Direct NIR-Light-Activatable Phthalocyanine Catalysts”, Y. Katsurayama*, Y. Ikabata*, H. Maeda, M. Segi, H. Nakai, T. Furuyama, Chem. Eur. J. 28, e202103223 (2022). (*Equal contributions)

“An Element-Substituted Cyclobutadiene Exhibiting High-Energy Blue Phosphorescence”, Y. Shoji*, Y. Ikabata*, I. Rhyzhii, R. Ayub, O. El Bakouri, T. Sato, Q. Wang, T. Miura, B. S. B. Karunathilaka, Y. Tsuchiya, C. Adachi, H. Ottosson, H. Nakai, T. Ikoma, T. Fukushima, Angew. Chem. Int. Ed. 60, 21817−21823 (2021). (Very Important Paper, *Equal contributions)

“Near-Infrared Absorption of π-Stacking Columns Composed of Trioxotriangulene Neutral Radicals”, Y. Ikabata, Q. Wang, T. Yoshikawa, A. Ueda, T. Murata, K. Kariyazono, M. Moriguchi, H. Okamoto, Y. Morita, H. Nakai, npj Quantum Materials 2, 27 (2017).

“Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules”, Y. Shoji*, Y. Ikabata*, Q. Wang, D. Nemoto, A. Sakamoto, N. Tanaka, J. Seino, H. Nakai, T. Fukushima, J. Am. Chem. Soc. 139, 2728-2733 (2017). (*Equal contributions)

“Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Theory”, Y. Ikabata, Y. Imamura, H. Nakai, J. Phys. Chem. A 115, 1433–1439 (2011).


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