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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...

詳細記述

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書誌詳細
出版年:Inorg Chem
主要な著者: Schulz, Christine E., van Gastel, Maurice, Pantazis, Dimitrios A., Neese, Frank
フォーマット: Artigo
言語:Inglês
出版事項: American Chemical Society 2021
オンライン・アクセス: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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