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Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations

Kizashi Yamaguchi a,b,*, Mitsuo Shoji c, Hiroshi Isobe d, Takashi Kawakami b,e, Koichi Miyagawa c, Michihiro Suga d, Fusamichi Akita d, Jian-Ren Shen d,*

Coordination Chemistry Reviews 471(2022)214742

 

a Center for Quantum Information and Quantum Biology, Osaka University, Toyonaka, Osaka 560-0043, Japan

b RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan

c Center of Computational Sciences, Tsukuba University, Tsukuba, Ibaraki 305-8577, Japan

d Research Institute for Interdisciplinary Science, and Graduate School of Natural Science and Technology, Okayama University, Okayama 700-8530, Japan

e Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan