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Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin

[Image: see text] Blue copper proteins continue to challenge experiment and theory with their electronic structure and spectroscopic properties that respond sensitively to the coordination environment of the copper ion. In this work, we report state-of-the art electronic structure studies for geomet...

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Bibliografiska uppgifter
I publikationen:Inorg Chem
Huvudupphovsmän: Schulz, Christine E., van Gastel, Maurice, Pantazis, Dimitrios A., Neese, Frank
Materialtyp: Artigo
Språk:Inglês
Publicerad: American Chemical Society 2021
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC8154437/
https://ncbi.nlm.nih.gov/pubmed/33939922
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.inorgchem.1c00640
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