KOBAYASHI Masato

コバヤシマサト | KOBAYASHI Masato

Affiliation and department：
Job title： Lecturer
Homepage URL (2)： http://sites.google.com/site/chemistmasatokobayashi/ , http://sites.google.com/site/chemistmasatokobayashi/

Research field (1)： Physical chemistry

Research keywords (5)： Theoretical chemistry , Quantum chemistry , catalyst informatics , chemoinformatics , materials informatics

Research theme for competitive and other funds (7)：

2007 - Static electron correlation calculation with APSG wave-function and its perturbative correction
2004 - Development of linear-scaling quantum chemical methodologies
2007 - Electron correlation theories
2006 - Acceleration of core-excited state calculation using TDDFT
2006 - Quantum chemical calculation of NMR chemical shifts

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Papers (22)：

KOBAYASHI Masato. Machine Learning Applied to Yield or Activation Factor Prediction for Catalytic Reactions. Chemistry and Chemical Industry. 2019. 72. 5. 422-422
Dispersion Interaction and Crystal Packing Realize an Ultralong C-C Single Bond: A Theoretical Study on Dispirobis(10-methylacridan) Derivatives. Chemistry Letters. 2019
KOBAYASHI Masato. Analysis and Prediction for Metal Nanocluster Catalyst Systems Using High-Throughput Quantum Chemical Calculation Techniques and Informatics. Ensemble. 2019. 21. 1. 22-28
Takeshi Iwasa, Takaaki Sato, Makito Takagi, Min Gao, Andrey Lyalin, Masato Kobayashi, Ken-ichi Shimizu, Satoshi Maeda, Tetsuya Taketsugu. Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu₁₃. J. Phys. Chem. A. 2019. 123. 1. 210-217
Yusuke Kondo, Masato Kobayashi, Tomoko Akama, Takeshi Noro, Tetsuya Taketsugu. All-Electron Relativistic Computations on the Low-Lying Electronic States, Bond Length, and Vibrational Frequency of CeF Diatomic Molecule with Spin-Orbit Coupling Effects. J. Comput. Chem. 2018. 38. 16. 964-972

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MISC (41)：

P. Saparpakorn, M. Kobayashi, and H. Nakai. Divide-and-Conquer Electronic-Structure Study on the Mechanism of the West Nile Virus NS3 Protease Inhibitor. Bull. Chem. Soc. Jpn
P. Saparpakorn, M. Kobayashi, S. Hannongbua, and H. Nakai. Divide-and-Conquer Based Quantum Chemical Study for Interaction between HIV-1 Reverse Transcriptase and MK-4965 Inhibitor. Int. J. Quantum Chem
T. Yoshikawa, M. Kobayashi, and H. Nakai. Divide-and-Conquer-Based Symmetry Adapted Cluster Method: Synergistic Effect of Subsystem Fragmentation and Configuration Selection. Int. J. Quantum Chem
M. Kobayashi, T. Touma, and H. Nakai. Dynamic Hyperpolarizability Calculations of Large Systems: The Linear-Scaling Divide-and-Conquer Approach. J. Chem. Phys. 2012. 136. 8. 084108
M. Tarumi, M. Kobayashi, and H. Nakai. Accelerating Convergence in the Antisymmetric Product of Strongly Orthogonal Geminals Method. Int. J. Quantum Chem

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Books (2)：

Keisan Kagaku no tameno HPC Gijutsu 2
Osaka University Press 2017 ISBN:978-4-87259-587-1
The Art of High Performance Computing for Computational Science, Vol. 2
Springer 2019

Lectures and oral presentations (48)：

大規模系の高精度量子化学計算法: Divide-and-Conquer法に基づくMP2計算
(科研費特定領域研究「次世代量子シミュレータ・量子デザイン手法の開発」 A02班ミニワークショップ「大規模・高精度電子状態計算手法に関する研究会II」 2007)
Divide-and-conquer electronic structure method: Extension to post-HF correlation theories
(The International Conference on the Theory and Applications of Computational Chemistry in 2008 (TACC2008) 2008)
分割統治(DC)電子状態計算法のGAMESSへの実装と応用
(日本コンピュータ化学会2009春季年会 2009)
Divide-and-Conquer量子化学計算プログラム
(次世代ナノ統合シミュレーションソフトウェア説明会 2009)
APSG and its perturbative correction: Application to open-shell systems
(Theory and Applications of Computational Chemistry 2012 (TACC2012) 2012)

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Education (1)：

Waseda University Graduate School of Science and Engineering Department of Chemistry

Professional career (1)：

PhD (Science) (Waseda University)

Work history (12)：

2006/04 - 2007/03 Japan Society for the Promotion of Science Young Scientist Fellow (DC2)
2007/10 - 2007/12 Eötvös Loránd University Visiting Scholar
2007/04 - 2008/03 Japan Society for the Promotion of Science Young Scientist Fellow (PD)
2008/04 - 2012/03 National Institutes of Natural Sciences Research Fellow
2008/04 - 2012/03 Waseda University Visiting Lecturer

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Committee career (2)：

2011 - Secretariat Office (PR manager), The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII), 2011
2012 - Editorial board, Waseda Institute for Advanced Study (WIAS), 2012-

Awards (3)：

2012 - Excellent Poster Award, 2nd CMSI Workshop
2009 - Yoshida Award (Excellent Paper Award), Society of Computer Chemistry, Japan
2008 - WATOC2008 Poster Prize

Association Membership(s) (5)：

CATALYSIS SOCIETY OF JAPAN , SOCIETY OF COMPUTER CHEMISTRY, JAPAN , Japan Society of Theoretical Chemistry , JAPAN SOCIETY FOR MOLECULAR SCIENCE , THE CHEMICAL SOCIETY OF JAPAN

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