Hokkaido University

Institute for Chemical Reaction Design and Discovery

2024年

• Mechanochemical Generation of Aryl Barium Nucleophiles from Unactivated Barium Metal
  K. Kubota, S. Kawamura, J. Jiang, S. Maeda, H. Ito, Chem. Sci., 2024, Issue 42,
  DOI: 10.1039/d4sc05361c
  
• Mechanistic Exploration of N-Heterocyclic Carbene Boranes as the Hydrogen Atom Transfer Reagent in Selective Hydrodefluorination Reactions
  A. Jaiswal, B. Skjelstad, S. Maeda, D. Huang, Acs Catalysis, 2024, 14, 17547–17555
  DOI: 10.1021/acscatal.4c05092
  
• Annulation Producing Diverse Heterocycles Promoted by Cobalt Hydride
  T. Sugimura, R. Yamada, W. Kanna, T. Mita, S. Maeda, B. Szarlan, H. Shigehisa, Acs Catalysis, 2024, 14, 15514-15520
  DOI: 10.1021/acscatal.4c05195
  
• 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
  
• Accessing a Diverse Set of Functional Red-Light Photoswitches by Selective Copper-Catalyzed Indigo N-Arylation
  A. Jaiswal, P. Saha, J. Jiang, K. Suzuki, A. Jasny, B. Schmidt, S. Maeda, S. Hecht, C. Huang, J. Am. Chem. Soc., 2024, 146, 31, 21367-21376
  DOI: 10.1021/jacs.4c03543
  
• An Encompassed Representation of Timescale Hierarchies in First-Order Reaction Network
  Y. Nagahata, M. Kobayashi, M. Toda, S. Maeda, T. Taketsugu, T. Komatsuzaki, Proceedings of the National Academy of Sciences of the United States of America, 2024, 121 (21), e2317781121
  DOI: 10.1073/pnas.2317781121
  
• Effect of the Activation Force of Mechanophore on Its Activation Selectivity and Efficiency in Polymer Networks
  Z. J. Wang, S. Wang, J. L. Jiang, Y. X. Hu, T. Nakajima, S. Maeda, S. L. Craig, J. P. Gong, J. Am. Chem. Soc., 2024, 146, 13336-13346
  DOI: 10.1021/jacs.4c01879
  
• Strain-Based Design, Direct Macrocyclization, and Metal Complexation of Thiazole-Containing Calix[3]pyrrole Analogues
  K. Watanabe, K. Shibata, T. Ichino, Y. Ide, T. Yoneda, S. Maeda, Y. Inokuma, Inorganic Chemistry Frontiers, 2024, ,
  DOI: 10.1039/d4qi00684d
  
• 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
  
• On Accelerating Substrate Optimization Using Computational Gibbs Energy Barriers: A Numerical Consideration Utilizing a Computational Data Set
  H. Okada, S. Maeda, Acs Omega, 2024, 9, 7123-7131
  DOI: 10.1021/acsomega.3c09066
  
• Ring Expansion of Cyclic Boronates via Oxyboration of Arynes
  Y. Shiratori, J. L. Jiang, K. Kubota, S. Maeda, H. Ito, J. Am. Chem. Soc., 2024, 146, 3, 1765-1770
  DOI: 10.1021/jacs.3c11851
  

2023年

• Using Mechanochemistry to Activate Commodity Plastics as Initiators for Radical Chain Reactions of Small Organic Molecules
  K. Kubota, J. L. Jiang, Y. Kamakura, R. Hisazumi, T. Endo, D. Miura, S. Kubo, S. Maeda, H. Ito, J. Am. Chem. Soc., 2023, 146, 1062-1070
  DOI: 10.1021/jacs.3c12049
  
• 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
  
• An Energy Decomposition and Extrapolation Scheme for Evaluating Electron Transfer Rate Constants: A Case Study on Electron Self-Exchange Reactions of Transition Metal Complexes
  A. Mutsuji, K. Saita, S. Maeda, RSC Advances, 2023, 13, 32097-32103
  DOI: 10.1039/d3ra05784d
  
• Quantum Chemical Calculations for Reaction Prediction in the Development of Synthetic Methodologies
  H. Hayashi, S. Maeda, T. Mita, Chem. Sci., 2023, 14, 11601-11616
  DOI: 10.1039/d3sc03319H
  
• Stereospecific Synthesis of Silicon-Stereogenic Optically Active Silylboranes and General Synthesis of Chiral Silyl Anions
  X. H. Wang, C. Feng, J. L. Jiang, S. Maeda, K. Kubota, H. Ito, Nat. Commun., 2023, 14, 5561
  DOI: 10.1038/s41467-023-41113-z
  
• A Combined Reaction Path Search and Hybrid Solvation Method for the Systematic Exploration of Elementary Reactions at the Solid-Liquid Interface
  T. Hasegawa, S. Hagiwara, M. Otani, S. Maeda, Journal of Physical Chemistry Letters, 2023, 14, 39, 8796-8804
  DOI: 10.1021/acs.jpclett.3c02233
  
• 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
  
• Systematic Search for Thermal Decomposition Pathways of Formic Acid on Anatase TiO₂ (101) Surface
  H. Nabata, S. Maeda, Chemcatchem, 2023, ,
  DOI: 10.1002/cctc.202300752
  
• 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
  
• Frontispiece: Synthesis of Bicyclo[1.1.1]pentane (BCP)-Based Straight-Shaped Diphosphine Ligands
  H. Takano, H. Katsuyama, H. Hayashi, M. Harukawa, M. Tsurui, S. Shoji, Y. Hasegawa, S. Maeda, T. Mita, Angew. Chem., Int. Ed., 2023, 62,
  DOI: 10.1002/anie.202382362
  
• 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
  
• Synthesis of Bicyclo [1.1.1] Pentane (BCP)-Based Straight-Shaped Diphosphine Ligands
  H. Takano, H. Katsuyama, H. Hayashi, M. Harukawa, M. Tsurui, S. Shoji, Y. Hasegawa, S. Maeda, T. Mita, Angew. Chem., Int. Ed., 2023, ,
  DOI: 10.1002/anie.202303435
  
• An Electron-Deficient Cp^E Iridium(III) Catalyst: Synthesis, Characterization, and Application to Ether-Directed C―H Amidation
  E. Tomita, M. Kojima, Y. Nagashima, K. Tanaka, H. Sugiyama, Y. Segawa, A. Furukawa, K. Maenaka, S. Maeda, T. Yoshino, S. Matsunaga, Angew. Chem., Int. Ed., 2023, 62, 21,
  DOI: 10.1002/anie.202301259
  
• In Situ and Real-Time Visualization of Mechanochemical Damage in Double-Network Hydrogels by Prefluorescent Probe via Oxygen- Relayed Radical Trapping
  Y. Zheng, J. L. Jiang, M. Jin, D. Miura, F. X. Lu, K. Kubota, T. Nakajima, S. Maeda, H. Ito, J. P. Gong, J. Am. Chem. Soc., 2023, 145, 7376-7389
  DOI: 10.1021/jacs.2c13764
  
• 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
  
• Photoredox/HAT-Catalyzed Dearomative Nucleophilic Addition of the CO₂ Radical Anion to (Hetero)Aromatics
  S. R. Mangaonkar, H. Hayashi, H. Takano, W. Kanna, S. Maeda, T. Mita, Acs Catalysis, 2023, 13, 4, 2482-2488
  DOI: 10.1021/acscatal.2c06192
  
• 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
  
• Early-Stage Formation of the SIFSIX-3-Zn Metal-Organic Framework: An Automated Computational Study
  B. B. Skjelstad, Y. Hijikata, S. Maeda, Inorg. Chem., 2023, 62, 3, 1210–1217
  DOI: 10.1021/acs.inorgchem.2c03681
  

2022年

• 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
  
• Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)
  B. B. Skjelstad, T. Helgaker, S. Maeda, D. Balcells, Acs Catalysis, 2022, 12, 19, 12326-12335
  DOI: 10.1021/acscatal.2c03748
  
• 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
  
• Mechanochemically Generated Calcium-Based Heavy Grignard Reagents and Their Application to Carbon-Carbon Bond-Forming Reactions
  P. Gao, J. L. Jiang, S. Maeda, K. Kubota, H. Ito, Angew. Chem., Int. Ed., 2022, ,
  DOI: 10.1002/anie.202207118
  
• Multistructural Microiteration Combined with QM/MM-ONIOM Electrostatic Embedding
  K. Suzuki, S. Maeda, Phys. Chem. Chem. Phys., 2022, 24, 16762-16773
  DOI: 10.1039/d2cp02270b
  
• Enhancement of the Mechanical and Thermal Transport Properties of Carbon Nanotube Yarns by Boundary Structure Modulation
  R. Shikata, H. Suzuki, Y. Hayashi, T. Hasegawa, Y. Shigeeda, H. Inoue, W. Yajima, J. Kametaka, M. Maetani, Y. Tanaka, T. Nishikawa, S. Maeda, M. Hada, Nanotechnology, 2022, 33,
  DOI: 10.1088/1361-6528/ac57d5
  
• Designing Transformer Oil Immersion Cooling Servers for Machine Learning and First Principle Calculations
  K. Takahashi, I. Miyazato, S. Maeda, L. Takahashi, Plos One, 2022, 17,
  DOI: 10.1371/journal.pone.0266880
  
• 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
  
• Electrochemical Dearomative Dicarboxylation of Heterocycles with Highly Negative Reduction Potentials
  Y. You, W. Kanna, H. Takano, H. Hayashi, S. Maeda, T. Mita, J. Am. Chem. Soc., 2022, 144, 3685-3695
  DOI: 10.1021/jacs.1c13032
  
• Azo-Crosslinked Double-Network Hydrogels Enabling Highly Efficient Mechanoradical Generation
  Z. J. Wang, J. L. Jiang, Q. F. Mu, S. Maeda, T. Nakajima, J. P. Gong, J. Am. Chem. Soc., 2022, 144, 3154-3161
  DOI: 10.1021/jacs.1c12539
  
• 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年

• 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
  
• Designing Two-Dimensional Dodecagonal Boron Nitride
  H. Suzuki, I. Miyazato, T. Hussain, F. Ersan, S. Maeda, K. Takahashi, Crystengcomm, 2021, 24, 471-474
  DOI: 10.1039/d1ce01354h
  
• Mechanochemical Synthesis of Magnesium-Based Carbon Nucleophiles in Air and Their Use in Organic Synthesis
  R. Takahashi, A. Q. Hu, P. Gao, Y. P. Gao, Y. D. Pang, T. Seo, J. L. Jiang, S. Maeda, H. Takaya, K. Kubota, H. Ito, Nat. Commun., 2021, 12,
  DOI: 10.1038/s41467-021-26962-w
  
• A Dataset of Computational Reaction Barriers for the Claisen Rearrangement: Chemical and Numerical Analysis
  H. Okada, S. Maeda, Molecular Informatics, 2021, 41,
  DOI: 10.1002/minf.202100216
  
• 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
  
• Pt(ii)-Chiral Diene-Catalyzed Enantioselective Formal 4+2 Cycloaddition Initiated by C-C Bond Cleavage and Elucidation of a Pt(ii)/(iv) Cycle by DFT Calculations
  T. Shibata, N. Shiozawa, S. Nishibe, H. Takano, S. Maeda, Organic Chemistry Frontiers, 2021, 8, 6985-6991
  DOI: 10.1039/d1qo01467f
  
• A Reaction Route Network for Methanol Decomposition on a Pt(111) Surface
  K. Sugiyama, K. Saita, S. Maeda, Journal of Computational Chemistry, 2021, 42, 2163-2169
  DOI: 10.1002/jcc.26746
  
• 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, 13, 3925-3929
  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
  

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
  
• 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
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• Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu₁₃
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• The Direct Observation of the Doorway ¹nπ* State of Methylcinnamate and Hydrogen-Bonding Effects on the Photochemistry of Cinnamate-Based Sunscreens
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• On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search
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• A Theoretical Study on the Mechanism of the Oxidative Deborylation/C-C Coupling Reaction of Borepin Derivatives
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• Understanding CO Oxidation on the Pt(111) Surface Based on a Reaction Route Network
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• Roles of Closed-and Open-Loop Conformations in Large-Scale Structural Transitions of L-Lactate Dehydrogenase
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• Zn(OTf)₂-Mediated Annulations of N-Propargylated Tetrahydrocarbolines: Divergent Synthesis of Four Distinct Alkaloidal Scaffolds
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