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Showing 1 to 1 of 1 for “"hexahydrated transition metals"”.
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Accounting for Strong Electronic Correlation in Metalloproteins
… to the partially-filled $3d$-subshells of the transition metal atoms, a classic example of where semi-local density functional theory (DFT) --- a go-to method for computational physicists --- fails. The second challenge is that of size: as this thesis will demonstrate, we must consider large …