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J-GLOBAL ID：201301056496989585   Update date: Apr. 08, 2024

Ikabata Yasuhiro

イカバタ ヤスヒロ | Ikabata Yasuhiro
Affiliation and department：
Toyohashi University of Technology Information and Media Center

About Toyohashi University of Technology Information and Media Center


Other affiliations (1)：
Research field  (2)： Basic physical chemistry ,  Computational science
Research keywords  (4)： Computational Science ,  Computational Chemistry ,  Theoretical Chemistry ,  Quantum Chemistry
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 相対論的量子化学の社会実装に向けたRAQETプログラムの拡張と応用
  • 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 (36)：
  • 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
  • Yoshiaki Shoji, Naoki Tanaka, Yasuhiro Ikabata, Hayato Sakai, Taku Hasobe, Norbert Koch, Hiromi Nakai, Takanori Fukushima. Tetraaryldiborane(4) Can Emit Dual Fluorescence Responding to the Structural Change around the B-B Bond. Angewandte Chemie International Edition. 2022. 61. 1. e202113549
ｍore...
MISC (10)：
  • 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. 2024. 22. 2. 41-49
  • 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, 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
  • Chinami TAKASHIMA, Yasuhiro IKABATA, Hisaki KURITA, Hideaki TAKANO, Takanori SHIBATA, Hiromi NAKAI. Relativistic Effect on Homogeneous Catalytic Reaction by Cationic Iridium Catalysts. Journal of Computer Chemistry, Japan. 2019. 18. 3. 136-138
ｍore...
Books (2)：
  • ケモインフォマティクスにおけるデータ収集の最適化と解析手法
    (株)技術情報協会 2023 ISBN:9784861049446
  • Introduction to Computational Chemistry, 3rd Edition
    2023 ISBN:4627242336
Lectures and oral presentations  (115)：
  • 分散力補正密度汎関数法を用いた結晶構造予測の精度検証
    (日本コンピュータ化学会2023年秋季年会 2023)
  • 有機分子の結晶構造予測:多形間の安定性評価の高精度化と粉末X線回折データの活用
    (第31回有機結晶シンポジウム 2023)
  • 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)
  • Photoinduced Structural Dynamics of 4CzIPN Single Crystal
    (2023)
  • Controlling factors for the minimum energy conical intersection: Theoretical investigation and application
    (The 5th conference of Theory and Applications of Computational Chemistry (TACC 2023) 2023)
ｍore...
Education (2)：
  • 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
Show all
Committee career (6)：
  • 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
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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
  • 2007/10 - 日本化学会関東支部 日本化学会第1回関東支部大会 優秀ポスター賞 NOMO-gradient法の開発と水素結合系への応用
Association Membership(s) (5)：
American Chemical Society ,  Society of Computer Chemistry, Japan ,  Japan Society of Theoretical Chemistry ,  The Chemical Society of Japan ,  Japan Society for Molecular Science
※ Researcher’s information displayed in J-GLOBAL is based on the information registered in researchmap. For details, see here.

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