|Affiliation||Information and Media Center|
|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, Society of Computer Chemistry, Japan, Japan Society of Theoretical Chemistry, Japan Society for Molecular Science|
|Researcher information URL（researchmap）||Researcher information|
ResearchMy research theme is to elucidate the properties of molecules and substances consisting of aggregates of molecules from a microscopic point of view through theoretical calculations and simulations. I'm also developing methodologies for this purpose, namely electronic state theory and algorithms, and computational chemistry programs. I am interested in molecules with functions such as photoabsorption, photoemission, catalytic activity, and physiological activity. As a computational method, I focus on density functional theory and time-dependent density functional theory.
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)
Title of class
Advances in Computational Simulations, HPC Programming 1, HPC Programming 2