前田

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前田
主任研究者, 拠点長
北海道大学
研究分野
理論化学
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smaeda atmark eis.hokudai.ac.jp

前田 理 グループ
主任研究者
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    前田
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博士研究員
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研究紹介

研究テーマ

人工力誘起反応法を用いた反応経路探索

キーワード

理論化学, 人工力誘起反応法

研究概要

私の研究テーマは、量子化学計算とコンピュータを用いて未知の化学反応経路の自動探索を行う計算法を開発することです。主に開発している計算法は「人工力誘起反応」(AFIR)と呼ばれます。この計算法は、化学反応における反応物同士に人工的な力を加え、ポテンシャルエネルギー曲面上の遷移状態の構造へと導きます。共有結合、水素結合、配位結合、金属間結合、ファンデルワールス相互作用の弱い結合など、あらゆる種類の結合組み換えを伴う化学反応を、人工力をかけるだけ、という単純操作の繰り返しによってすべて予測できることがAFIR法の特徴です。また、立体配座の変化や有機金属錯体の擬回転、そして異なる電子状態間の非断熱遷移経路を見出すこともできます。人工力をかける操作を何度も繰り返すことにより、反応経路ネットワーク全体を明らかにすることができます。これにより、反応メカニズム全体がわかり、未知の化学反応を調べることができます。

新しい化学反応を効果的に見出すためには、実験化学者の発想と彼らによる検証が必要です。と同時に、AFIR法は大量のデータを発生させるため、そのデータをいかに処理するかが大きな問題となっています。 そこで、ICReDDでは実験科学者、情報科学者、および、計算科学者が協力することにより、化学反応を予測するために真に有用な方法の開発を目指しています。

研究者の思い

大学院に入った当初は公務員になろうと思っていました。しかし、修士課程の1年目に指導教官と一緒に読破した計算化学の本を契機に、反応経路を見つけるという当時未解決の問題を解きたいと思うようになりました。 これが後にAFIR法の開発につながるのですが、その最初の一歩でした。その後は研究が楽しくてやめられず、科学者になろうと決心しました。

MANABIYAコースの研修内容はこちらです。MANABIYA全般について詳しく知りたい方は、こちらをクリックしてください

代表的な研究成果

  • Systematic Exploration of the Mechanism of Chemical Reactions: the Global Reaction Route Mapping (GRRM) Strategy using the ADDF and AFIR Methods
    S. Maeda, K. Ohno, K. Morokuma, Phys. Chem. Chem. Phys., 2013, 15, 3683-3701
    DOI : 10.1039/C3CP44063J
  • Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms
    S. Maeda, K. Morokuma, J. Chem. Theory Comput., 2011, 7, 2335-2345
    DOI : 10.1021/ct200290m
  • Finding Reaction Pathways for Multicomponent Reactions: The Passerini Reaction is a Four-component Reaction
    S. Maeda, S. Komagawa, M. Uchiyama, K. Morokuma, Angew. Chem. Int. Ed., 2011, 50, 644-649
    DOI : 10.1002/anie.201005336
  • No Straight Path: Roaming in both Ground- and Excited-state Photolytic Channels of NO3 → NO+O2
    M. P. Grubb, M. L. Warter, H.-Y. Xiao, S. Maeda, K. Morokuma, S. W. North, Science, 2012, 335, 1075-1078
    DOI : 10.1126/science.1216911 
  • Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search
    S. Maeda, Y. Harabuchi, Y. Ono, T. Taketsugu, K. Morokuma, Int. J. Quant. Chem., 2015, 115, 258-269
    DOI : 10.1002/qua.24757

関連する研究記事

業績一覧

2021年

  • Mechanism of 2,6-Dichloro-4,4 '-Bipyridine-Catalyzed Diboration of Pyrazines Involving a Bipyridine-Stabilized Boryl Radical
    T. Ohmura, Y. Morimasa, T. Ichino, Y. Miyake, Y. Murata, M. Suginome, K. Tajima, T. Taketsugu, S. Maeda, Bulletin of the Chemical Society of Japan, 2021, 94, 1894-1902
    DOI: 10.1246/bcsj.20210145
  • Pincer-Type Phosphorus Compounds with Boryl-Pendant and Application in Catalytic H-2 Generation from Ammonia-Borane: A Theoretical Study
    D. S. Yang, P. Q. Bao, Z. Yang, Z. X. Chen, S. Sakaki, S. Maeda, G. X. Zeng, Chemcatchem, 2021, ,
    DOI: 10.1002/cctc.202100661
  • Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO2: Computational Design, Scope, and Applications
    H. Hayashi, H. Takano, H. Katsuyama, Y. Harabuchi, S. Maeda, T. Mita, Chem. Eur. J., 2021, 27, 10040-10047
    DOI: 10.1002/chem.202100812
  • Introduction of a Luminophore into Generic Polymers via Mechanoradical Coupling with a Prefluorescent Reagent
    K. Kubota, N. Toyoshima, D. Miura, J. L. Jiang, S. Maeda, M. Jin, H. Ito, Angew. Chem., Int. Ed., 2021, 60, 16003-16008
    DOI: 10.1002/anie.202105381
  • Mining Hydroformylation in Complex Reaction Network via Graph Theory
    K. Takahashi, M. Satoshi, RSC Advances, 2021, 11, 23235-23240
    DOI: 10.1039/d1ra03395f
  • Exploring Paths of Chemical Transformations in Molecular and Periodic Systems: An Approach Utilizing Force
    S. Maeda, Y. Harabuchi, Wiley Interdisciplinary Reviews-Computational Molecular Science, 2021, , 23
    DOI: 10.1002/wcms.1538
  • Targeted 1,3-Dipolar Cycloaddition with Acrolein for Cancer Prodrug Activation Dagger
    A. R. Pradipta, P. Ahmadi, K. Terashima, K. Muguruma, M. Fujii, T. Ichino, S. Maeda, K. Tanaka, Chem. Sci., 2021, 12, 5438-5449
    DOI: 10.1039/d0sc06083f
  • Observation of Borane-Olefin Proximity Interaction Governing the Structure and Reactivity of Boron-Containing Macrocycles
    Y. Murata, K. Matsunagi, J. Kashida, Y. Shoji, C. Ozen, S. Maeda, T. Fukushima, Angew. Chem., Int. Ed., 2021, ,
    DOI: 10.1002/anie.202103512
  • Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data
    T. Gimadiev, R. Nugmanov, D. Batyrshin, T. Madzhidov, S. Maeda, P. Sidorov, A. Varnek, J. Chem. Inf. Model., 2021, 61, 554-559
    DOI: 10.1021/acs.jcim.0c01280
  • Silane- and Peroxide-Free Hydrogen Atom Transfer Hydrogenation Using Ascorbic Acid and Cobalt-Photoredox Dual Catalysis
    Y. Kamei, Y. Seino, Y. Yamaguchi, T. Yoshino, S. Maeda, M. Kojima, S. Matsunaga, Nat. Commun., 2021, 12, 9
    DOI: 10.1038/s41467-020-20872-z
  • Substitution Effect on the Nonradiative Decay and Trans -> Cis Photoisomerization Route: A Guideline to Develop Efficient Cinnamate-Based Sunscreens
    S. N. Kinoshita, Y. Harabuchi, Y. Inokuchi, S. Maeda, M. Ehara, K. Yamazaki, T. Ebata, Phys. Chem. Chem. Phys., 2021, 23, 13
    DOI: 10.1039/d0cp04402d
  • Chemoselective Cleavage of Si-C(sp(3)) Bonds in Unactivated Tetraalkylsilanes Using Iodine Tris(trifluoroacetate)
    K. Matsuoka, N. Komami, M. Kojima, T. Mita, K. Suzuki, S. Maeda, T. Yoshino, S. Matsunaga, J. Am. Chem. Soc., 2021, 143, 103-108
    DOI: 10.1021/jacs.0c11645
  • A Reaction Route Network for Methanol Decomposition on a Pt(111) Surface
    K. Sugiyama, K. Saita, S. Maeda, Journal of Computational Chemistry, 2021, ,
    DOI: 10.1002/jcc.26746

2020年

  • Artificial Force-Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions
    M. Hatanaka, T. Yoshimura, S. Maeda, New Directions in the Modeling of Organometallic Reactions, 2020, 67, 57-80
    DOI: 10.1007/3418_2020_51
  • Fluorescence Enhancement of Aromatic Macrocycles by Lowering Excited Singlet State Energies
    Ikemoto, K, Tokuhira, T, Uetani, A, Harabuchi, Y, Sato, S, Maeda, S, Isobe, H, J. Org. Chem., 2020, 85, 150-157
    DOI: 10.1021/acs.joc.9b02379
  • Phonon Transport Probed at Carbon Nanotube Yarn/sheet Boundaries by Ultrafast Structural Dynamics
    M. Hada, K. Makino, H. Inoue, T. Hasegawa, H. Masuda, H. Suzuki, K. Shirasu, T. Nakagawa, T. Seki, J. Matsuo, T. Nishikawa, Y. Yamashita, S. Koshihara, V. Stolojan, S. R. P. Silva, J. Fujita, Y. Hayashi, S. Maeda, M. Hase, Carbon, 2020, 170, 165-173
    DOI: 10.1016/j.carbon.2020.08.026
  • A Theoretical Study on the Alkali Metal Carboxylate-PromotedL-Lactidepolymerization
    C. Ozen, T. Satoh, S. Maeda, Journal of Computational Chemistry, 2020, 41, 2197-2202
    DOI: 10.1002/jcc.26386
  • Kinetic Prediction of Reverse Intersystem Crossing in Organic Donor-Acceptor Molecules
    N. Aizawa, Y. Harabuchi, S. Maeda, Y. J. Pu, Nat. Commun., 2020, 11, 6
    DOI: 10.1038/s41467-020-17777-2
  • Chiral Lanthanide Lumino-Glass for a Circularly Polarized Light Security Device
    Y. Kitagawa, S. Wada, M. D. J. Islam, K. Saita, M. Gon, K. Fushimi, K. Tanaka, S. Maeda, Y. Hasegawa, Communications Chemistry, 2020, 3, 5
    DOI: 10.1038/s42004-020-00366-1
  • Ineffective OH Pinning of the Flipping Dynamics of a Spherical Guest Within a Tight-Fitting Tube
    T. Matsuno, M. Someya, S. Sato, S. Maeda, H. Isobe, Angew. Chem., Int. Ed., 2020, 59, 14570-14576
    DOI: 10.1002/anie.202005538
  • Discovery of a Synthesis Method for a Difluoroglycine Derivative Based on a Path Generated by Quantum Chemical Calculations
    T. Mita, Y. Harabuchi, S. Maeda, Chem. Sci., 2020, 11, 7569-7577
    DOI: 10.1039/d0sc02089c
  • Asymmetric Remote C-H Borylation of Aliphatic Amides and Esters with a Modular Iridium Catalyst
    R. L. Reyes, M. Sato, T. Iwai, K. Suzuki, S. Maeda, M. Sawamura, Science, 2020, 369, 970-+
    DOI: 10.1126/science.abc8320
  • Palladium-Catalyzed C-H Iodination of Arenes by Means of Sulfinyl Directing Groups
    H. Saito, K. Yamamoto, Y. Sumiya, L. J. Liu, K. Nogi, S. Maeda, H. Yorimitsu, Chem. Asian J., 2020, 15, 2442-2446
    DOI: 10.1002/asia.202000591
  • AFIR Explorations of Transition States of Extended Unsaturated Systems: Automatic Location of Ambimodal Transition States
    T. Ito, Y. Harabuchi, S. Maeda, Phys. Chem. Chem. Phys., 2020, 22, 13942-13950
    DOI: 10.1039/d0cp02379e
  • Global Search for Crystal Structures of Carbon under High Pressure
    M. Takagi, S. Maeda, Acs Omega, 2020, 5, 18142-18147
    DOI: 10.1021/acsomega.0c01709
  • Computational Searches for Crystal Structures of Dioxides of Group 14 Elements (CO2, SiO2, GeO2) under Ultrahigh Pressure
    H. Nabata, M. Takagi, K. Saita, S. Maeda, RSC Advances, 2020, 10, 22156-22163
    DOI: 10.1039/d0ra03359f
  • Rate Constant Matrix Contraction Method for Systematic Analysis of Reaction Path Networks
    Y. Sumiya, S. Maeda, Chem. Lett., 2020, 49, 553-564
    DOI: 10.1246/cl.200092
  • Migrations and Catalytic Action of Water Molecules in the Ionized Formamide-(H2O)(2) Cluster
    Y. Matsuda, Y. Hirano, S. Mizutani, D. Sakai, A. Fujii, S. Maeda, K. Ohno, J. Phys. Chem. A, 2020, 124, 2802-2807
    DOI: 10.1021/acs.jpca.0c00637

2019年

  • CO2 Adsorption on Ti3O6-: A Novel Carbonate Binding Motif
    S. Debnath, XW. Song, MR. Fagiani, ML. Weichman, M. Gao, S. Maeda, T. Taketsugu, W. Schollkopf, A. Lyalin, DM. Neumark, KR. Asmis, J. Phys. Chem. C, 2019, 123, 8439-8446
    DOI: 10.1021/acs.jpcc.8b10724
  • One-Minute Joule Annealing Enhances the Thermoelectric Properties of Carbon Nanotube Yarns via the Formation of Graphene at the Interface
    M. Hada, T. Hasegawa, H. Inoue, M. Takagi, K. Omoto, D. Chujo, S. Iemoto, T. Kuroda, T. Morimoto, T. Hayashi, T. Iijima, T. Tokunaga, N. Ikeda, K. Fujimori, C. Itoh, T. Nishikawa, Y. Yamashita, T. Kiwa, S. Koshihara, S. Maeda, Y. Hayashi, ACS Appl. Energy Mater., 2019, 2, 7700-7708
    DOI: 10.1021/acsaem.9b01736
  • 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
  • The Direct Observation of the Doorway 1nπ* State of Methylcinnamate and Hydrogen-Bonding Effects on the Photochemistry of Cinnamate-Based Sunscreens
    S. Kinoshita, Y. Inokuchi, Y. Onitsuka, H. Kohguchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Ebata, Phys. Chem. Chem. Phys., 2019, 21, 19755-19763
    DOI: 10.1039/c9cp02914a
  • On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search
    S. Maeda, Y. Harabuchi, J. Chem. Theory Comput., 2019, 15, 2111-2115
    DOI: 10.1021/acs.jctc.8b01182
  • A Theoretical Study on the Mechanism of the Oxidative Deborylation/C-C Coupling Reaction of Borepin Derivatives
    C. Ozen, Y. Shoji, T. Fukushima, S. Maeda, J. Org. Chem., 2019, 84, 1941-1950
    DOI: 10.1021/acs.joc.8b02917
  • Iridium-Catalyzed Asymmetric Borylation of Unactivated Methylene C(sp3)-H Bonds
    RL. Reyes, T. Iwai, S. Maeda, M. Sawamura, J. Am. Chem. Soc., 2019, 141, 6817-6821
    DOI: 10.1021/jacs.9b01952
  • Understanding CO Oxidation on the Pt(111) Surface Based on a Reaction Route Network
    K. Sugiyama, Y. Sumiya, M. Takagi, K. Saita, S. Maeda, Phys. Chem. Chem. Phys., 2019, 21, 14366-14375
    DOI: 10.1039/c8cp06856a
  • Roles of Closed-and Open-Loop Conformations in Large-Scale Structural Transitions of L-Lactate Dehydrogenase
    K. Suzuki, S. Maeda, K. Morokuma, Acs Omega, 2019, 4, 1178-1184
    DOI: 10.1021/acsomega.8b02813
  • Zn(OTf)2-Mediated Annulations of N-Propargylated Tetrahydrocarbolines: Divergent Synthesis of Four Distinct Alkaloidal Scaffolds
    S. Yorimoto, A. Tsubouchi, H. Mizoguchi, H. Oikawa, Y. Tsunekawa, T. Ichino, S. Maeda, H. Oguri, Chem. Sci., 2019, 10, 5686-5698
    DOI: 10.1039/c9sc01507h