Research theme for competitive and other funds (4)：
2023 - 2025 超局所領域熱拡散率測定法の開拓と高分子階層構造における熱伝導の学理解明
2021 - 2024 非局所電子相関と相対論効果を考慮した機械学習型電子相関計算手法の開発
2018 - 2021 Extension and Application of the RAQET Program toward Social Implementation of Relativistic Quantum Chemistry
2018 - 2021 インフォマティクスを用いたユニバーサル交換相関汎関数の構築
Papers (37)：
Tae Yamamoto, Yasuhiro Ikabata, Hitoshi Goto. Reconstruction of Four-Body Statistical Pseudopotential for Protein-Peptide Docking. Journal of Computer Chemistry, Japan-International Edition. 2024. 10. 2023-0039
Naoto Tachibana, Yasuhiro Ikabata, Hitoshi Goto. Conformational Search with Implicit Solvation Model for Prediction of Ligand-Bound Conformations. 2023 10th International Conference on Advanced Informatics: Concept, Theory and Application (ICAICTA). 2023. 1-6
Takeshi Yoshikawa, Yasuhiro Ikabata, Hiromi Nakai, Kentaro Ogawa, Ken Sakata. Unveiling controlling factors of the S0/S1 minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory. The Journal of Chemical Physics. 2023. 158. 204116
Chinami Takashima, Hisaki Kurita, Hideaki Takano, Yasuhiro Ikabata, Takanori Shibata, Hiromi Nakai. Experimental and Theoretical Evidence for Relativistic Catalytic Activity in C-H Activation of N-Phenylbenzamide Using a Cationic Iridium Complex. The Journal of Physical Chemistry A. 2022. 126. 7627-7638
Yoshino Katsurayama, Yasuhiro Ikabata, Hajime Maeda, Masahito Segi, Hiromi Nakai, Taniyuki Furuyama. Direct Near-Infrared-Light-Activatable Phthalocyanine Catalysts. Chemistry - A European Journal. 2022. 28. 2. e202103223
Yasuhiro Ikabata. Time-dependent density functional theory and electronic excited-state calculation. Frontier, Journal of the Japan Society of Theoretical Chemistry. 2024. 6. 2. 50-64
Hiromi Nakai, Masato Kobayashi, Takeshi Yoshikawa, Junji Seino, Yasuhiro Ikabata, Yoshifumi Nishimura. Divide-and-Conquer Linear-Scaling Quantum Chemical Computations. The Journal of Physical Chemistry A. 2023. 127. 3. 589-618
Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai, Kentaro Ogawa, Ken Sakata. Theoretical Study on Controlling Factors of Conical Intersections Using Spin-Flip Frozen Orbital Analysis. Journal of Computer Chemistry, Japan. 2023. 22. 2. 41-49
Yasuhiro Ikabata, Hiromi Nakai. Picture-change correction in relativistic density functional theory. Physical Chemistry Chemical Physics. 2021. 23. 29. 15458-15474
Yasuhiro Ikabata. Construction of kinetic energy density functional and electron correlation model using machine learning. Frontier, Journal of the Japan Society of Theoretical Chemistry. 2020. 2. 2. 72-80
Introduction to Computational Chemistry, 3rd Edition
2023 ISBN:4627242336
Lectures and oral presentations (117)：
Observation of Transient Molecular Structures in Thermally Activated Delayed Fluorescent Emitters
(The 85th JSAP Autumn Meeting 2024 2024)
Direct Observation of Light-driven Molecular Motions in an Organic Light-Emitting Material
(The 23rd International Conference On Ultrafast Phenomena 2024)
Conformational Search with Implicit Solvation Model for Prediction of Ligand-Bound Conformations
(The 10th International Conference on Advanced Informatics: Concepts, Theory and Applications (ICATCTA 2023) 2023)
2008 - 2013 Waseda University Graduate Schoold of Advanced Science and Engineering Department of Chemistry and Biochemistry
2004 - 2008 Waseda University Faculty of Science and Engineering Department of Chemistry and Biochemistry
Professional career (1)：
博士(理学) (早稲田大学)
Work history (7)：
2021/04 - 現在 Toyohashi University of Technology Graduate School of Engineering Department of Computer Science and Engineering Associate Professor
2021/04 - 現在 Toyohashi University of Technology Information and Media Center Associate Professor
2021/04 - 2021/09 Ochanomizu University Faculty of Science Part-time Lecturer
2018/04 - 2021/03 Waseda University Waseda Research Institute for Science and Engineering Junior Researcher (Assistant Professor)
2016/04 - 2020/03 Ochanomizu University Faculty of Science Part-time Lecturer
2015/04 - 2018/03 Waseda University Faculty of Science and Engineering Junior Researcher (Assistant Professor)
2013/01 - 2015/03 Waseda University School of Advanced Science and Engineering Research Assosiate
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Committee career (7)：
2024/05 - 2024/06 日本コンピュータ化学会2024年春季年会 実行委員
2023/04 - 2023/06 日本コンピュータ化学会2023年春季年会 実行委員
2022/06 - 2022/09 ICAICTA 2022 PC member
2022/05 - 2022/06 日本コンピュータ化学会2022年春季年会 実行委員
2021/06 - 2021/09 ICAICTA 2021 PC member
2021/05 - 2021/06 日本コンピュータ化学会2021年春季年会 実行委員
2016 - 2016/05 第19回理論化学討論会 実行委員
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Awards (3)：
2015/09 - Bulletin of the Chemical Society of Japan Selected Paper Theoretical Study of Extremely Long yet Stable Carbon-Carbon Bonds: Effect of Attractive C∙∙∙H Interactions and Small Radical Stabilization of Diamondoids
2011/12 - Asia-Pacific Association of Theoretical and Computational Chemists APCTCC-5 Best Student Talk Extension of Local Response Dispersion Method to Excited-State Calculation
American Chemical Society
, Society of Computer Chemistry, Japan
, Japan Society of Theoretical Chemistry
, The Chemical Society of Japan
, Japan Society for Molecular Science
