High-throughput computational X-ray absorption spectroscopy

X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption nea...

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Bibliographic Details
Published in:Sci Data
Main Authors: Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, Persson, Kristin A.
Format: Artigo
Language:Inglês
Published: Nature Publishing Group 2018
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Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC6067047/
https://ncbi.nlm.nih.gov/pubmed/30063226
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/sdata.2018.151
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