Ikabata, Yasuhiro

Japanese

Affiliation	Information and Media Center
Concurrent post	Department of Computer Science and Engineering
Title	Associate Professor
Fields of Research	Computational Science, 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

Research

Computational chemistry methodologies such as quantum chemical calculations, first-principles calculations, and molecular dynamics simulations are used to reveal the properties of molecules, their assemblies, materials, and substances from a microscopic viewpoint. Computational chemistry is also used as a means of the prediction of properties and reactivities. It has become an indispensable tool in the development of functional materials and pharmaceuticals.

Development of electronic structure theory, algorithms and programs are important to further promote research and development using computational chemistry. I have worked on theories and applications of quantum chemical calculations for solving the Schrödinger equation of molecular systems. My recent research interests include the theory of electronic excited states and its applications, structure prediction and property elucidation of molecular crystals, structure and stability prediction of protein-ligand complexes, and prediction of molecular energies and properties using machine learning.

Theme1：Development of computational chemistry 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).

Theme2：Elucidation of structures, properties, and reactivities 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