The importance of exact exchange—A methodological investigation of NO reduction in heme–copper oxidases

Significant improvements of the density functional theory (DFT) methodology during the past few decades have made DFT calculations a powerful tool in studies of enzymatic reaction mechanisms. For metalloenzymes, however, there are still concerns about the reliability in the DFT-results. Therefore, a...

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Veröffentlicht in:	The Journal of chemical physics 2021-02, Vol.154 (5), p.055103-055103
1. Verfasser:	Blomberg, Margareta R. A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Copper Density functional theory Exchanging Mathematical analysis Nitric oxide Nitrous oxide Parameters Physics Reaction mechanisms
Online-Zugang:	Volltext
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