小林 正人

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小林 正人
准教授
北海道大学大学院理学研究院
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連絡先

k-masato atmark sci.hokudai.ac.jp

武次 徹也 グループ
主任研究者
教員
博士研究員
研究協力者
スタッフ

研究紹介

研究テーマ

大規模分子の高精度電子状態計算法の開発とデータ科学を用いた反応解析・予測

キーワード

理論化学, 量子化学, 電子状態理論, 計算化学, データ科学
研究概要

「物質の構造や性質・反応を計算機を使って予測したい」。これが私たちの目標です。
すべての物質は電子と原子核から成り立っていますが、電子のような非常に小さい物体は、「量子力学」に従った振る舞いをします。その基礎方程式であるシュレーディンガー方程式を計算機上で解くことができれば、私たちの目標を達成することができるのです！が、これは一筋縄にはいきません。最も簡単な方法でも、取り扱う電子の数の3乗に比例した計算時間が必要となるので、取り扱える電子数に限界があります。私たちは、分割統治（DC）法という先端的計算法と、「京」コンピュータのような超並列計算機を駆使して、巨大な分子（100万原子を超えることもあります）の振る舞いの予測に取り組んでいます。
しかし、これでもアボガドロ数（6.022×1023個）に匹敵する現実の世界を記述することは困難です。そこで、「インフォマティクス」や「人工知能」などと言われる最新のデータ科学的手法も取り入れ、特に触媒反応の解明や性能予測に挑戦しています。

代表的な研究成果

  • A Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13
    T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K.-i. Shimizu, S. Maeda, and T. Taketsugu, J. Phys. Chem. A, 2019, 123, 210-217
    DOI: 10.1021/acs.jpca.8b08868
  • Automated Error Control in Divide-and-Conquer Self-Consistent Field Calculations
    M. Kobayashi, T. Fujimori, and T. Taketsugu, J. Comput. Chem., 2018, 38, 909-916. (Cover Article)
    DOI: 10.1002/jcc.25174
  • Divide-and-Conquer Hartree–Fock–Bogoliubov Method and Its Application to Conjugated Diradical Systems
    M. Kobayashi and T. Taketsugu, Chem. Lett., 2016, 45, 1268-1270
    DOI: 10.1246/cl.160699
  • Three Pillars for Realizing Quantum Mechanical Molecular Dynamics Simulations of Huge Systems: Divide-and-Conquer, Density Functional Tight-Binding, and Massively Parallel Computation
    H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, and H. Nakai, J. Comput. Chem., 2016, 37, 1983-1992
    DOI: 10.1002/jcc.24419
  • Alternative Linear-Scaling Methodology for the Second-Order Møller-Plesset Perturbation Calculation Based on the Divide-and-Conquer Method
    M. Kobayashi, Y. Imamura, and H. Nakai, J. Chem. Phys., 2007, 127, 074103
    DOI: 10.1063/1.2761878

関連する研究記事

業績一覧

2024年

  • Piperazine Based pH-Responsive Cyanine Dyes for Cancer Cell Photoacoustic Imaging
    K. Tsuchiya, H. Takakura, K. Nakajima, N. Ieda, T. Kaneko, T. Hirasawa, M. Kobayashi, Y. Yamaoka, M. Ishihara, T. Taketsugu, M. Ogawa, Journal of Photochemistry and Photobiology a-Chemistry, 2024, 453,
    DOI: 10.1016/j.jphotochem.2024.115634
  • Guest-Responsive Near-Infrared-Luminescent Metal-Organic Cage Organized by Porphyrin Dyes and Yb(III) Complexes
    S. Hosoya, S. Shoji, T. Nakanishi, M. Kobayashi, M. F. Wang, K. Fushimi, T. Taketsugu, Y. Kitagawa, Y. Hasegawa, Inorg. Chem., 2024, 63, 10108–10113
    DOI: 10.1021/acs.inorgchem.4c01348
  • Theoretical Design and Synthesis of Caged Compounds Using X-Ray-Triggered Azo Bond Cleavage
    K. Ogawara, O. Inanami, H. Takakura, K. Saita, K. Nakajima, S. Kumar, N. Ieda, M. Kobayashi, T. Taketsugu, M. Ogawa, Advanced Science, 2024, ,
    DOI: 10.1002/advs.202306586

2023年

  • Reproducing the Reaction Route Map on the Shape Space from Its Quotient by the Complete Nuclear Permutation-Inversion Group
    H. Teramoto, T. Saito, M. Aoki, B. Murayama, M. Kobayashi, T. Nakamura, T. Taketsugu, J. Chem. Theory Comput., 2023, 19, 17, 5886–5896
    DOI: 10.1021/acs.jctc.3c00500
  • Characterizing Reaction Route Map of Realistic Molecular Reactions Based on Weight Rank Clique Filtration of Persistent Homology
    B. Murayama, M. Kobayashi, M. Aoki, S. Ishibashi, T. Saito, T. Nakamura, H. Teramoto, T. Taketsugu, J. Chem. Theory Comput., 2023, 19, 15, 5007-5023
    DOI: 10.1021/acs.jctc.2c01204
  • Computational Survey of Humin Formation from 5-(hydroxymethyl)furfural under Basic Conditions
    K. Tashiro, M. Kobayashi, K. Nakajima, T. Taketsugu, RSC Advances, 2023, 13, 16293-16299
    DOI: 10.1039/d3ra02870d
  • Time-Dependent Hartree-Fock-Bogoliubov Method for Molecular Systems: An Alternative Excited-State Methodology Including Static Electron Correlation
    M. Nishida, T. Akama, M. Kobayashi, T. Taketsugu, Chemical Physics Letters, 2023, 816, 140386
    DOI: 10.1016/j.cplett.2023.140386
  • Divide-and-Conquer Linear-Scaling Quantum Chemical Computations
    H. Nakai, M. Kobayashi, T. Yoshikawa, J. Seino, Y. Ikabata, Y. Nishimura, J. Phys. Chem. A, 2023, 127, 3, 589–618
    DOI: 10.1021/acs.jpca.2c06965

2022年

  • Ligand Release from Silicon Phthalocyanine Dyes Triggered by X-Ray Irradiation
    H. Takakura, S. Matsuhiro, O. Inanami, M. Kobayashi, K. Saita, M. Yamashita, K. Nakajima, M. Suzuki, N. Miyamoto, T. Taketsugu, M. Ogawa, Org. Biomol. Chem., 2022, 20, 7270-7277
    DOI: 10.1039/d2ob00957a
  • Effective Photosensitization in Excited-State Equilibrium: Brilliant Luminescence of Tb-III Coordination Polymers Through Ancillary Ligand Modifications
    Y. Kitagawa, R. Moriake, T. Akama, K. Saito, K. Aikawa, S. Shoji, K. Fushimi, M. Kobayashi, T. Taketsugu, Y. Hasegawa, ChemPlusChem, 2022, ,
    DOI: 10.1002/cplu.202200151
  • Asymmetric Lumino-Transformer: Circularly Polarized Luminescence of Chiral Eu(III) Coordination Polymer with Phase-Transition Behavior
    M. Tsurui, Y. Kitagawa, S. Shoji, H. Ohmagari, M. Hasegawa, M. Gon, K. Tanaka, M. Kobayashi, T. Taketsugu, K. Fushimi, Y. Hasegawa, J. Phys. Chem. B, 2022, 126, 3799-3807
    DOI: 10.1021/acs.jpcb.2c01639
  • Practical Electronic Ground-and Excited-State Calculation Method for Lanthanide Complexes Based on Frozen Core Potential Approximation to 4f Electrons
    M. Kobayashi, Y. Oba, T. Akama, T. Taketsugu, Journal of Mathematical Chemistry, 2022, ,
    DOI: 10.1007/s10910-022-01356-5
  • Axial-Ligand-Cleavable Silicon Phthalocyanines Triggered by Near-Infrared Light Toward Design of Photosensitizers for Photoimmunotherapy
    H. Takakura, S. Matsuhiro, M. Kobayashi, Y. Goto, M. Harada, T. Taketsugu, M. Ogawa, Journal of Photochemistry and Photobiology a-Chemistry, 2022, 426,
    DOI: 10.1016/j.jphotochem.2021.113749

2021年

  • Automatic Determination of Buffer Region in Divide-Anc-Conquer Quantum Chemical Calculations
    M. Kobayashi, T. Fujimori, T. Taketsugu, Journal of Computer Chemistry-Japan, 2021, 20, 48-59
    DOI: 10.2477/jccj.2021-0025
  • Energy-Based Automatic Determination of Buffer Region in the Divide-and-Conquer Second-Order Moller-Plesset Perturbation Theory
    T. Fujimori, M. Kobayashi, T. Taketsugu, Journal of Computational Chemistry, 2021, 42, 620-629
    DOI: 10.1002/jcc.26486
  • Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes
    P. P. F. da Rosa, S. Miyazaki, H. Sakamoto, Y. Kitagawa, K. Miyata, T. Akama, M. Kobayashi, K. Fushimi, K. Onda, T. Taketsugu, Y. Hasegawa, J. Phys. Chem. A, 2021, 125, 209-217
    DOI: 10.1021/acs.jpca.0c09337

2020年

  • All-Electron Relativistic Spin-Orbit Multireference Computation to Elucidate the Ground State of CeH
    Y. Kondo, Y. Goto, M. Kobayashi, T. Akama, T. Noro, T. Taketsugu, Phys. Chem. Chem. Phys., 2020, 22, 27157-27162
    DOI: 10.1039/d0cp05070a
  • Theoretical and Experimental Studies on the Near-Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation
    M. Kobayashi, M. Harada, H. Takakura, K. Ando, Y. Goto, T. Tsuneda, M. Ogawa, T. Taketsugu, ChemPlusChem, 2020, 85, 1959-1963
    DOI: 10.1002/cplu.202000338

2019年

  • Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13
    T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K. Shimizu, S. Maeda, T. Taketsugu, J. Phys. Chem. A, 2019, 123, 210-217
    DOI: 10.1021/acs.jpca.8b08868