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- W2900788891 abstract "We perform first-principles quantum mechanical studies of dioxygen ligand binding to the hemocyanin protein. Electronic correlation effects in the functional site of hemocyanin are investigated using a state-of-the-art approach, treating the localised copper 3emph{d} electrons with cluster dynamical mean field theory (DMFT) for the first time. This approach has enabled us to account for dynamical and multi-reference quantum mechanics, capturing valence and spin fluctuations of the 3emph{d} electrons. Our approach explains the stabilisation of the experimentally observed di-Cu singlet for the butterflied Cu$_2$O$_2$ core, with localised charge and incoherent scattering processes across the oxo-bridge that prevent long-lived charge excitations, suggesting that the magnetic structure of hemocyanin is largely influenced by the many-body corrections. Our computational model is supported by agreement with experimental optical absorption data, and provides a revised understanding of the bonding of the peroxide to the di-Cu system emph{in vivo}." @default.
- W2900788891 created "2018-11-29" @default.
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- W2900788891 date "2018-11-14" @default.
- W2900788891 modified "2023-09-25" @default.
- W2900788891 title "Super-exchange mechanism and quantum many body excitations in the archetypal hemocyanin/tyrosinase di-Cu oxo-bridge" @default.
- W2900788891 hasPublicationYear "2018" @default.
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