Review Articles

  • Selective Catalytic Reduction of NOx with NH3 by Using Novel Catalysts: State of the Art and Future Prospects
    L. Han, S. Cai, M. Gao, J. Hasegawa, P. Wang, J. Zhang, L. Shi, D. Zhang,
    Chem. Rev., 119, 10916-10976 (2019)
    DOI: 10.1021/acs.chemrev.9b00202
  • Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States
    N. Nakatani, A. Nakayama, and J. Hasegawa,
    in “Frontiers of Quantum Chemistry” [URL],
    Wójcik, M.J., Nakatsuji, H., Kirtman, B., Ozaki, Y. (Eds.)
    289-314, Springer, Singerpore (2018)
  • 触媒計算科学概観:理論計算はいかに活用できるか
    触媒, 59(4), 176 (2017) [URL]
  • 第一原理シミュレーションによる固体酸化物抵抗変化型メモリの動作機構の検討
    超精密加工専門委員会「超精密」 Vol. 22, p. 18-22, Dec. (2016)
  • キャタリストインフォマティクス
    CICSJ Bulletin, 34(4), 109-111 (2016)
    DOI: 10.11546/cicsj.34.109
  • A QM/MM Study of Absorption Spectra of Uracil Derivatives in Aqueous Solution
    A. Nakayama
    AIP Conf. Proc. 1790, 020018 (2016)
    DOI: 10.1063/1.4968644
  • 計算化学とデータ科学による触媒材料開発研究
    触媒 58(3), 175 (2016) [URL]
  • Theoretical Study on Highly Active Bifunctional Metalloporphyrin Catalysts for the Coupling Reaction of Epoxides with Carbon Dioxide
    J. Hasegawa, R. Miyazaki, C. Maeda, and T. Ema
    Chem. Rec. 16, 2260-2267 (2016)
    DOI: 10.1002/tcr.201600053
  • マルチスケール・モデルによる複雑分子系の計算化学
    化学 Vol.68 No.12, pp.12-16, (2013) [URL]

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