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How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II

Beckwith, Martha A. ; Ames, William ; Vila, Fernando D. ; Krewald, Vera ; Pantazis, Dimitrios A. ; Mantel, Claire ; Pécaut, Jacques ; Gennari, Marcello ; Duboc, Carole ; Collomb, Marie-Noëlle ; Yano, Junko ; Rehr, John J. ; Neese, Frank ; DeBeer, Serena (2015):
How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.
In: Journal of the American Chemical Society, 137 (40), pp. 12815-12834. ISSN 0002-7863,
DOI: 10.1021/jacs.5b00783,
[Article]

Item Type: Article
Erschienen: 2015
Creators: Beckwith, Martha A. ; Ames, William ; Vila, Fernando D. ; Krewald, Vera ; Pantazis, Dimitrios A. ; Mantel, Claire ; Pécaut, Jacques ; Gennari, Marcello ; Duboc, Carole ; Collomb, Marie-Noëlle ; Yano, Junko ; Rehr, John J. ; Neese, Frank ; DeBeer, Serena
Title: How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II
Language: English
Journal or Publication Title: Journal of the American Chemical Society
Volume of the journal: 137
Issue Number: 40
Divisions: 07 Department of Chemistry
07 Department of Chemistry > Theoretische Chemie
Date Deposited: 22 Jan 2019 09:00
DOI: 10.1021/jacs.5b00783
URL / URN: https://doi.org/10.1021/jacs.5b00783
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