Hokkaido University

Institute for Chemical Reaction Design and Discovery

2025

• Photocatalytic Cyclization of 2-Phosphinobiaryls to Trivalent Dibenzophospholes
  Y. Masuda, Y. Harabuchi, Y. Kawamura, N. Morooka, S. Maeda, M. Sawamura, Acs Catalysis, 2025, 15, 6514–6524
  DOI: 10.1021/acscatal.5c01369
  
• Elucidating Multicomponent Mechanisms in the Catalytic Hydrogenation of 2-Methylquinoline under Crude-H₂ Conditions: A Key H₂-Cleavage Process by a Boron-Olefin Lewis Pair
  T. Hashimoto, Y. Harabuchi, S. Ogoshi, S. Maeda, Y. Hoshimoto, Bulletin of the Chemical Society of Japan, 2025, 98, Issue 1,
  DOI: 10.1093/bulcsj/uoae145
  

2024

• Chemography-Guided Analysis of a Reaction Path Network for Ethylene Hydrogenation with a Model Wilkinson's Catalyst
  P. Gantzer, R. Staub, Y. Harabuchi, S. Maeda, A. Varnek, Molecular Informatics, 2024, , e202400063
  DOI: 10.1002/minf.202400063
  
• Tetraborylation of p-Benzynes Generated by the Masamune-Bergman Cyclization through Reaction Design Based on the Reaction Path Network
  S. Nakatsuka, S. Akiyama, Y. Harabuchi, S. Maeda, Y. Nagata, Jacs Au, 2024, 4, 2578-2584
  DOI: 10.1021/jacsau.4c00302
  
• γ-Butyrolactone Synthesis from Allylic Alcohols Using the CO₂ Radical Anion
  S. Mangaonkar, H. Hayashi, W. Kanna, S. Debbarma, Y. Harabuchi, S. Maeda, T. Mita, Precis. Chem., 2024, 2, 3, 88-95
  DOI: 10.1021/prechem.3c00117
  
• Photoinduced Dual Bond Rotation of a Nitrogen-Containing System Realized by Chalcogen Substitution
  S. Nagami, R. Kaguchi, T. Akahane, Y. Harabuchi, T. Taniguchi, K. Monde, S. Maeda, S. Ichikawa, A. Katsuyama, Nature Chemistry, 2024, ,
  DOI: 10.1038/s41557-024-01461-9
  

2023

• Azobenzene as a Photoswitchable Mechanophore
  Y. R. Li, B. Xue, J. H. Yang, J. L. Jiang, J. Liu, Y. Y. Zhou, J. S. Zhang, M. J. Wu, Y. Yuan, Z. S. Zhu, Z. J. Wang, Y. L. Chen, Y. Harabuchi, T. Nakajima, W. Wang, S. Maeda, J. P. Gong, Y. Cao, Nature Chemistry, 2023, ,
  DOI: 10.1038/s41557-023-01389-6
  
• Searching Chemical Action and Network (SCAN): An Interactive Chemical Reaction Path Network Platform
  Kuwahara, M., Harabuchi, Y., Maeda, S., Fujima, J., Takahashi, K., Digital Discovery, 2023, 2, 1104-1111
  DOI: 10.1039/d3dd00026e
  
• Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case
  R. Staub, P. Gantzer, Y. Harabuchi, S. Maeda, A. Varnek, Molecules, 2023, 28 (11), 4477
  DOI: 10.3390/molecules28114477
  
• Toward Ab Initio Reaction Discovery Using the Artificial Force Induced Reaction Method
  S. Maeda, Y. Harabuchi, H. Hayashi, T. Mita, Annual Review of Physical Chemistry, 2023, 74, 287-311
  DOI: 10.1146/annurev-physchem-102822-101025
  
• Virtual Ligand Strategy in Transition Metal Catalysis Toward Highly Efficient Elucidation of Reaction Mechanisms and Computational Catalyst Design
  W. Matsuoka, Y. Harabuchi, S. Maeda, Acs Catalysis, 2023, 13, 8, 5697–5711
  DOI: 10.1021/acscatal.3c00576
  
• Highly Chemoselective Ligands for Suzuki-Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening
  W. Matsuoka, Y. Harabuchi, Y. Nagata, S. Maeda, Org. Biomol. Chem., 2023, 21, 3132-3142
  DOI: 10.1039/d3ob00398a
  
• Exploring the Quantum Chemical Energy Landscape with GNN- Guided Artificial Force
  A. Nakao, Y. Harabuchi, S. Maeda, K. Tsuda, J. Chem. Theory Comput., 2023, 19, 3, 713–717
  DOI: 10.1021/acs.jctc.2c01061
  

2022

• Prediction of High-Yielding Single-Step or Cascade Pericyclic Reactions for the Synthesis of Complex Synthetic Targets
  T. Mita, H. Takano, H. Hayashi, W. Kanna, Y. Harabuchi, K. N. Houk, S. Maeda, J. Am. Chem. Soc., 2022, 144, 50, 22985–23000
  DOI: 10.1021/jacs.2c09830
  
• Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox-Catalyzed Radical Reaction
  Y. Harabuchi, H. Hayashi, H. Takano, T. Mita, S. Maeda, Angew. Chem., Int. Ed., 2022, ,
  DOI: 10.1002/anie.202211936
  
• A Theory-Driven Synthesis of Symmetric and Unsymmetric 1,2-Bis(diphenylphosphino)ethane Analogues via Radical Difunctionalization of Ethylene
  H. Takano, H. Katsuyama, H. Hayashi, W. Kanna, Y. Harabuchi, S. Maeda, T. Mita, Nat. Commun., 2022, 13, Article number: 7034 (2022)
  DOI: 10.1038/s41467-022-34546-5
  
• Theoretical Study of Carbon Isotope Effects in the Nonclassical Carbonyl Cation CO/ M(CO)(n) (+) (M = Cu, Ag, Au; n=1-4)
  Y. Ono, T. Tsutsumi, Y. Harabuchi, T. Taketsugu, Y. Fujii, Chemical Physics Letters, 2022, 806,
  DOI: 10.1016/j.cplett.2022.140008
  
• Delayed Fluorescence from Inverted Singlet and Triplet Excited States
  N. Aizawa, Y. J. Pu, Y. Harabuchi, A. Nihonyanagi, R. Ibuka, H. Inuzuka, B. Dhara, Y. Koyama, K. I. Nakayama, S. Maeda, F. Araoka, D. Miyajima, Nature, 2022, 609, 502–506
  DOI: 10.1038/s41586-022-05132-y
  
• Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants
  Y. Sumiya, Y. Harabuchi, Y. Nagata, S. Maeda, Jacs Au, 2022, 2, 1181-1188
  DOI: 10.1021/jacsau.2c00157
  
• Virtual Ligand-Assisted Screening Strategy to Discover EnablingLigands for Transition Metal Catalysis
  W. Matsuoka, Y. Harabuchi, S. Maeda, Acs Catalysis, 2022, 12, 3752-3766
  DOI: 10.1021/acscatal.2c00267
  
• Leveraging Algorithmic Search in Quantum Chemical Reaction Path Finding
  A. Nakao, Y. Harabuchi, S. Maeda, K. Tsuda, Phys. Chem. Chem. Phys., 2022, 24, 10305-10310
  DOI: 10.1039/d2cp01079h
  
• Kinetic Analysis of a Reaction Path Network Including Ambimodal Transition States: A Case Study of an Intramolecular Diels-Alder Reaction
  T. Ito, S. Maeda, Y. Harabuchi, J. Chem. Theory Comput., 2022, 18, 1663-1671
  DOI: 10.1021/acs.jctc.1c01297
  
• Anthraquinodimethane Ring-Flip in Sterically Congested Alkenes: Isolation of Isomer and Elucidation of Intermediate through Experimental and Theoretical Approach
  Y. Ishigaki, T. Tadokoro, Y. Harabuchi, Y. Hayashi, S. Maeda, T. Suzuki, Bulletin of the Chemical Society of Japan, 2022, 95, 38-46
  DOI: 10.1246/bcsj.20210355
  
• Selecting Molecules with Diverse Structures and Properties by Maximizing Submodular Functions of Descriptors Learned with Graph Neural Networks
  T. Nakamura, S. Sakaue, K. Fujii, Y. Harabuchi, S. Maeda, S. Iwata, Scientific Reports, 2022, 12,
  DOI: 10.1038/s41598-022-04967-9
  

2021

• Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene
  H. Takano, Y. You, H. Hayashi, Y. Harabuchi, S. Maeda, T. Mita, Acs Omega, 2021, 6, 33846-33854
  DOI: 10.1021/acsomega.1c05102
  
• Carboxylation of a Palladacycle Formed via C(sp(3))-H Activation: Theory-Driven Reaction Design
  W. Kanna, Y. Harabuchi, H. Takano, H. Hayashi, S. Maeda, T. Mita, Chem. Asian J., 2021, 16, 4072-4080
  DOI: 10.1002/asia.202100989
  
• Switching the Relaxation Pathway by Steric Effects in Conjugated Dienes
  T. Tentaku, R. Atobe, T. Tsutsumi, S. Satoh, Y. Harabuchi, T. Taketsugu, T. Sekikawa, Journal of Physics B-Atomic Molecular and Optical Physics, 2021, 54,
  DOI: 10.1088/1361-6455/ac274c
  
• 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
  
• 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
  
• 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
  

2020

• 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
  
• 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
  
• 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
  
• 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
  
• Trajectory On-the-Fly Molecular Dynamics Approach to Tunneling Splitting in the Electronic Excited State: A Case of Tropolone
  Y. Ootani, A. Satoh, Y. Harabuchi, T. Taketsugu, Journal of Computational Chemistry, 2020, 41, 1549-1556
  DOI: 10.1002/jcc.26199
  

2019

• Anharmonic Vibrational Computations with a Quartic Force Field for Curvilinear Coordinates
  Y. Harabuchi, R. Tani, N. De Silva, B. Njegic, MS. Gordon, T. Taketsugu, J. Chem. Phys., 2019, 151, 064104
  DOI: 10.1063/1.5096167
  
• 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