MAEDA, Satoshi

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MAEDA, Satoshi
Principal Investigator, Director
Hokkaido University
Research Areas
Theoretical Chemistry
Related Website

smaeda atmark

MAEDA, Satoshi Group
Principal Investigator
  • thumbnail image
    MAEDA, Satoshi
Faculty Members
Postdoctoral Fellows
Research Collaborators
  • HOMMA, Takako

About the Research

Research Theme

Mapping the reaction paths with the Artificial Force Induced Reaction (AFIR) method


Theoretical Chemistry, Artificial Force Induced Reaction Method

Research Outline

My research topic is to develop a method which explores unknown chemical reaction pathways by using quantum-chemical first-principle calculations and computers. My main calculation method is called ‘Artificial Force-Induced Reaction’ (AFIR), which operates on the principle of including in the calculations an artificial gradient that tries to push reactants together to indicate the position of transition structures on the potential energy surface. Thus we can predict all types of reactions including rearrangements of covalent bonds, hydrogen bonds, coordination bonds, metal-metal bonds, weak bonds of van der Waals interactions, and so on, and can also find pathways of conformational rearrangements, pseudo rotations in organometallic complexes, and those for non-adiabatic transitions between different electronic states.

By repeating this procedure many times, the method can find the whole reaction path network, which tells us the reaction mechanism and uncovers unknown chemical reactions.

In order to effectively find new chemical reactions, we need ideas and verification from experimental chemists. On the other hand, our AFIR method creates a large amount of data, the handling of which already is a serious problem. Therefore, by working together with experimental chemists and information scientists at ICReDD, we will be able to develop a truly useful method for the prediction of chemical reactions.

The Researcher’s Perspective

After high school and way into my university studies, my plan was to become a public servant. However, in my first year as a master student, I remembered a book on computational chemistry I had read with my supervisor, and decided I wanted to give the then-unsolved problem of finding reaction pathways a try. This is when I took the initial steps in what would eventually evolve into AFIR. I enjoyed this work very much, I simply couldn’t quit, and so I decided to become a scientist.

For details on MANABIYA course topics, please follow this link. To learn more about MANABIYA in general, please click here.

Representative Research Achievements

  • 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

Related Research



  • Fluorescence Enhancement of Aromatic Macrocycles by Lowering Excited Singlet State Energies
    K. Ikemoto, T. Tokuhira, A. Uetani, Y. Harabuchi, S. Sato, S. Maeda, H. Isobe, J. Org. Chem., 2020, 85, 150-157
    DOI: 10.1021/acs.joc.9b02379


  • 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