HASEGAWA, Jun-ya

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HASEGAWA, Jun-ya
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Contact

hasegawa atmark cat.hokudai.ac.jp

About the Research

Research Theme

Catalysis Theory and Catalysis Principle

Keyword

Electronic structure, Molecular simulation
Research History

See my page.

Representative Research Achievements

  • Theoretical Study on the C-H Activation of Methane by Liquid-Metal Indium: Catalytic Activity of Small Indium Clusters
    Y. Ohtsuka, Y. Nishikawa, H. Ogihara, I. Yamanaka, M. Ratanasak, A. Nakayama, J. Hasegawa, J. Phys. Chem. A, 2019, 123, 8907-8912
    DOI: 10.1021/acs.jpca.9b06374
  • A First-Order Interacting Space Approach to Excited-State Molecular Interaction: Solvatochromic Shift of p-Coumaric Acid and Retinal Schiff Base
    K. Yanai, K. Ishimura, A. Nakayama, J. Hasegawa, J. Chem. Theory Comput., 2018, 14, 3643-3655
    DOI: 10.1021/acs.jctc.7b01089
  • Catalytic Cyclopropanation by Myoglobin Reconstituted with Iron Porphycene: Acceleration of Catalysis due to Rapid Formation of the Carbene Species
    K. Oohora, H. Meichin, L. Zhao, M. Wolf, A. Nakayama, J. Hasegawa, N. Lehnert, and T. Hayashi, J. Am. Chem. Soc., 2017, 139, 17265–17268
    DOI: 10.1021/jacs.7b10154
  • A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrier
    Y. Kitagawa, Y. Chen, N. Nakatani, A. Nakayama, and J. Hasegawa, Phys. Chem. Chem. Phys., 2016, 18, 18137-18144
    DOI: 10.1039/C6CP02329K
  • Bifunctional Porphyrin Catalysts for the Synthesis of Cyclic Carbonates from Epoxides and CO2: Structural Optimization and Mechanistic Study
    T. Ema, Y. Miyazaki, J. Shimonishi, C. Maeda, and J. Hasegawa, J. Am. Chem. Soc., 2014, 136, 15270-15279
    DOI: 10.1021/ja507665a