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

Authors:
; ; ; ; ; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1249121
Report Number(s):
LLNL-JRNL-651665
Journal ID: ISSN 0002-7863
DOE Contract Number:  
AC52-07NA27344
Resource Type:
Journal Article
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 137; Journal Issue: 40; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats

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, and DeBeer, Serena. How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. United States: N. p., 2015. Web. doi:10.1021/jacs.5b00783.
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. How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. United States. https://doi.org/10.1021/jacs.5b00783
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, and 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". United States. https://doi.org/10.1021/jacs.5b00783. https://www.osti.gov/servlets/purl/1249121.
@article{osti_1249121,
title = {How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II},
author = {Beckwith, Martha A. and Ames, William and Vila, Fernando D. and Krewald, Vera and Pantazis, Dimitrios A. and Mantel, Claire and Pécaut, Jacques and Gennari, Marcello and Duboc, Carole and Collomb, Marie-Noëlle and Yano, Junko and Rehr, John J. and Neese, Frank and DeBeer, Serena},
abstractNote = {},
doi = {10.1021/jacs.5b00783},
url = {https://www.osti.gov/biblio/1249121}, journal = {Journal of the American Chemical Society},
issn = {0002-7863},
number = 40,
volume = 137,
place = {United States},
year = {Wed Oct 14 00:00:00 EDT 2015},
month = {Wed Oct 14 00:00:00 EDT 2015}
}

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Works referencing / citing this record:

Non-patchy strategy for inter-atomic distances from Extended X-ray Absorption Fine Structure
journal, February 2017