What is the Nature of Catalyst?

To overcome multiple complexities in catalytic mechanisms, we are developing QM/MM method, AIMD method, and analytical methods based on quantum and statistical mechanics. These methods are applied to the catalytic reactions of organic catalysts, transition-metal reagents, and heterogeneous catalysts.

Reaction Mechanisms of Heterogeneous Catalysts

■ Reaction Mechanisms of Supported Metal Catalysts

R. Miyazaki, N. Nakatani, S. V. Levchenko, T. Yokoya, K. Nakajima, K. Hara, A. Fukuoka, and J. Hasegawa, J. Phys. Chem. C, 123, 12706-12715 (2019)

■ Catalytic Reactions at Solid/Liquid Interfaces

M. Tamura, R. Kishi, A. Nakayama, Y. Nakagawa, J. Hasegawa, and K. Tomishige, J. Am. Chem. Soc., 139, 11857–11867 (2017)

Reaction Mechanisms of Homogeneous Catalyst

■ Reaction Mechanisms of Transition Metal Complexes

L. Zhao, N. Nakatani, Y. Sunada, H. Nagashima, J. Hasegawa, J. Org. Chem., 84, 8552-8561 (2019)
N. Nakatani, J. Hasegawa, Y. Sunada, and H. Nagashima, Dalton Trans. 44, 19344-19356 (2015)

■ Reaction Mechanisms of CO2 Fixation Catalysts

J. Hasegawa, R. Miyazaki, C. Maeda, and T. Ema, Chem. Rec. 16, 2260-2267 (2016)
C. Maeda, J. Shimonishi, R. Miyazaki, J. Hasegawa, and T. Ema, Chem. Eur. J. 22, 6556-6563 (2016)
T. Ema, K. Fukuhara, T. Sakai, M. Ohbo, F.-Q. Bai, and J. Hasegawa, Catal. Sci. Technol. 5, 2314-2321 (2015)
T. Ema, Y. Miyazaki, J. Shimonishi, C. Maeda, and J. Hasegawa, J. Am. Chem. Soc. 136, 15270-15279 (2014)

■ Electronic Structure of Transition Metal Complexes

Y. Chen, J. Hasegawa, K. Yamaguchi, and S. Sakaki, Phys. Chem. Chem. Phys., 19, 14947-14954 (2017)

Chemical Reactions through Intersystem Crossing

K. Oohora, H. Meichin, L. Zhao, M. Wolf, A. Nakayama, J. Hasegawa, N. Lehnert, and T. Hayashi, J. Am. Chem. Soc., 139, 17265–17268 (2017)
K. Watanabe, N. Nakatani, A. Nakayama, M. Higashi, and J. Hasegawa, Inorg. Chem. 55, 8082-8090 (2016)
Y. Kitagawa, Y. Chen, N. Nakatani, A. Nakayama, and J. Hasegawa, Phys. Chem. Chem. Phys. 18, 18137-18144 (2016)
S. Arulmozhiraja, N. Nakatani, A. Nakayama, and J. Hasegawa, Phys. Chem. Chem. Phys. 17, 23468-23480 (2015)
F.-Q. Bai, N. Nakatani, A. Nakayama, and J. Hasegawa, J. Phys. Chem. A 118, 4184-4194 (2014)

Theoretical Methods for Complex Molecular Systems

I. Harada, A. Nakayama, J. Hasegawa, J. Comput. Chem., 40, 507-514 (2019)
K. Yanai, K. Ishimura, A. Nakayama, J. Hasegawa, J. Chem. Theory Comput., 14, 3643-3655 (2018)
J. Hasegawa, K. Yanai, and K. Ishimura, ChemPhysChem 16, 305-311 (2015)
J. Hasegawa, Chem. Phys. Lett. 571, 77-81 (2013)

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