Research keywords (6)：
electronic structure theory
, Quantum Chemistry
, Theoretical Chemistry
, materials informatics
, catalyst informatics
, chemoinformatics
Research theme for competitive and other funds (9)：
2020 - 2023 High-order many body correlation analysis of network forming glass based on comprehensive integration of experimental, theoretical and data sciences
2010 - 2012 Development of the geminal-based quantum chemical theory and its application to nanomagnetic devices
2006 - 2007 大規模電子状態計算を用いた光合成アンテナ複合体に関する研究
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Papers (78)：
Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu. Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theory. Journal of Computational Chemistry. 2021
Pedro Paulo Ferreira da Rosa, Shiori Miyazaki, Haruna Sakamoto, Yuichi Kitagawa, Kiyoshi Miyata, Tomoko Akama, Masato Kobayashi, Koji Fushimi, Ken Onda, Tetsuya Taketsugu, et al. Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes. The Journal of Physical Chemistry A. 2021. 125. 1. 209-217
Masato Kobayashi, Mei Harada, Hideo Takakura, Kanta Ando, Yuto Goto, Takao Tsuneda, Mikako Ogawa, Tetsuya Taketsugu. Theoretical and Experimental Studies on the Near-Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation. ChemPlusChem. 2020. 85. 9. 1959-1963
The Art of High Performance Computing for Computational Science, Vol. 2
Springer 2019
Keisan Kagaku no tameno HPC Gijutsu 2
Osaka University Press 2017 ISBN:9784872595871
すぐできる量子化学計算ビギナーズマニュアル
講談社 2015 ISBN:9784061543881
Linear-scaling techniques in computational chemistry and physics : methods and applications
Springer 2011 ISBN:9789048128525
Lectures and oral presentations (80)：
Data Scientific Analysis of Quantum Chemical Calculation Results for Surface Adsorption Systems and Its Application to Catalysis
(36th Computational Materials Design Workshop 2020)
Construction of quantum chemical calculation database of surface adsorption systems and its application to catalytic activity analysis
(ESICB Electron Theory Meeting 2019)
Data-Scientific Analysis of Quantum Chemical Calculation Results for Surface Adsorption Systems and Its Application to Catalysts
(Rare Events Workshop 2019 2019)
Surface model calculation database for predicting catalytic activity: An application to methane steam reforming
(The ninth conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019) 2019)
Calculation, Analysis, and Prediction for Catalyst and Surface Adsorption Systems with Informatics Techniques and Automated Reaction Path Search
(2nd International Workshop on Phase Interfaces Science for Highly Efficient Energy Utilization 2018)
2004 - 2007 Waseda University Department of Chemistry
1999 - 2003 Waseda University Department of Chemistry
Professional career (1)：
PhD (Science) (Waseda University)
Work history (13)：
2020/11 - 現在 Hokkaido University Faculty of Science Department of Chemistry Associate Professor
2019/04 - 現在 Hokkaido University WPI-ICReDD Concurrent Associate Professor
2017/08 - 現在 Kyoto University Elements Strategy Initiative for Catalysts and Batteries Lecturer
2017/07 - 2020/10 Hokkaido University Faculty of Science Lecturer
2015/12 - 2019/03 JST PRESTO Researcher
2014/04 - 2017/07 Kyoto University Elements Strategy Initiative for Catalysts and Batteries Assistant Professor
2014/03 - 2017/06 Hokkaido University Faculty of Science Assistant Professor
2012/04 - 2014/02 Waseda University Waseda Institute for Advanced Study Assistant Professor
2008/04 - 2012/03 Waseda University Faculty of Science and Engineering Visiting Lecturer
2008/04 - 2012/03 National Institutes of Natural Sciences Institute for Molecular Science Research Fellow
2007/04 - 2008/03 Japan Society for the Promotion of Science Young Scientist Fellow (PD)
2007/10 - 2007/12 Eötvös Loránd University Visiting Scholar
2006/04 - 2007/03 Japan Society for the Promotion of Science Young Scientist Fellow (DC2)
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Committee career (7)：
2016/04 - 現在 National Institute of Science and Technology Policy (NISTEP) Investigator, Science and Technology Experts Network
- 2020/09 Secretariat Office
- 2019/05 22nd Symposium on Theoretical Chemistry Organizing Committee
- 2017/05 The 15th Annual Meeting of Society of Nano Science and Technology Organizing Committee
- 2015/06 31st Symposium on Chemical Kinetics and Dynamics Organizing Committee
2012/04 - 2014/03 Waseda Institute for Advanced Study (WIAS) Editorial board
- 2011/07 The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII) Secretariat Office (PR manager)
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Awards (3)：
2012 - 2nd CMSI Workshop Excellent Poster Award
2009 - Society of Computer Chemistry, Japan Yoshida Award (Excellent Paper Award)
2008 - WATOC2008 Poster Prize
Association Membership(s) (5)：
Japan Society of Theoretical Chemistry
, CATALYSIS SOCIETY OF JAPAN
, THE CHEMICAL SOCIETY OF JAPAN
, JAPAN SOCIETY FOR MOLECULAR SCIENCE
, SOCIETY OF COMPUTER CHEMISTRY, JAPAN
