Theoretical studies of electronic structure, chemical reaction and function of multi-nuclear transition-metal complexes in biological systems

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We have developed theoretical methods for elucidation of electronic and spin structures of multi-nuclear transition-metal complexes in biological systems such as CaM4O5 cluster in the oxygen-evolving complex(OEC) of photosystem II(PSII). The electronic and spin structures elucidated by theoretical calculations have been applied for investigation and prediction of chemical reactivity such as water oxidation mechanism at OEC of PSII and biological functions such as electron transfer.