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