Publications

2023

2023

  • Accelerated Discovery of Multi-Elemental Reverse Water-Gas Shift Catalysts Using Extrapolative Machine Learning Approach
    G. Wang, S. Mine, D. T. Chen, Y. Jing, K. W. Ting, T. Yamaguchi, M. Takao, Z. Maeno, I. Takigawa, K. Matsushita, K. I. Shimizu, T. Toyao, Nat. Commun., 2023, 14, 5861
    DOI: 10.1038/s41467-023-41341-3
  • Facile Mechanochemical Cycloreversion of Polymer Cross-Linkers Enhances Tear Resistance
    S. Wang, Y. X. Hu, T. B. Kouznetsova, L. Sapir, D. Chen, A. Herzog-Arbeitman, J. A. Johnson, M. Rubinstein, S. L. Craig, Science, 2023, 380, Issue 6651, 1248-1252
    DOI: 10.1126/science.adg3229
  • 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
  • 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
  • CH3CN@open-C60: An Effective Inner-Space Modification and Isotope Effect Inside a Nano-Sized Flask
    G. L. Huang, Y. Ide, Y. Hashikawa, T. Hirose, Y. Murata, Chem. Eur. J., 2023, 29, e202301161(page 7)
    DOI: 10.1002/chem.202301161
  • 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
  • Machine Learning-Based Analysis of Molar and Enantiomeric Ratios and Reaction Yields Using Images of Solid Mixtures
    Y. Ide, H. Shirakura, T. Sano, M. Murugavel, Y. Inaba, S. Hu, I. Takigawa, Y. Inokuma, Industrial & Engineering Chemistry Research, 2023, 62, 35, 13790–13798
    DOI: 10.1021/acs.iecr.3c01882
  • Sandglass-Typed Single Chameleon Luminophore for Water Mapping Measurements: Intramolecular Energy Migrations in the Hydrophilic Tb(III)/Sm(III) Cluster
    Y. Hasegawa, Y. Konishi, M. Enokido, S. Shoji, M. F. Wang, K. Fushimi, Y. Kitagawa, Inorg. Chem., 2023, 62, 41, 16794–16800
    DOI: 10.1021/acs.inorgchem.3c02219
  • 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
  • Theoretical Investigation of the Alkali Metal Poisoning Tolerance Mechanism of CeO2-Containing Fe and H2SO4 Additives
    K. Oshiro, M. Gao, L. P. Han, D. S. Zhang, J. Y. Hasegawa, J. Phys. Chem. C, 2023, 127, 38, 18914-18925
    DOI: 10.1021/acs.jpcc.3c03644
  • Giant Crystalline Molecular Rotors that Operate in the Solid State
    R. Ando, A. Sato-Tomita, H. Ito, M. G. Jin, Angew. Chem., Int. Ed., 2023, , e202309694
    DOI: 10.1002/anie.202309694
  • 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