DFT Calculations for Mössbauer Properties on Dinuclear Center Models of the Resting Oxidized Cytochrome c Oxidase

Mössbauer isomer shift and quadrupole splitting properties have been calculated using the OLYP‐D3(BJ) density functional method on previously obtained (W.‐G. Han Du, et al., Inorg Chem. 2020, 59, 8906–8915) geometry optimized Fe(a3) (3+)−H(2)O−Cu(B) (2+) dinuclear center (DNC) clusters of the restin...

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Detalles Bibliográficos
Autores principales: Han Du, Wen‐Ge, Götz, Andreas W., Noodleman, Louis
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9054037/
https://www.ncbi.nlm.nih.gov/pubmed/35142420
http://dx.doi.org/10.1002/cphc.202100831

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9054037/
https://www.ncbi.nlm.nih.gov/pubmed/35142420
http://dx.doi.org/10.1002/cphc.202100831

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