High-throughput computational X-ray absorption spectroscopy
High-throughput computational X-ray absorption spectroscopy
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Publisher
London: Nature Publishing Group UK
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Language
English
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Publisher
London: Nature Publishing Group UK
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Scope and Contents
Contents
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 near edge (XANES) spectra for more than 40,000 unique mate...
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Full title
High-throughput computational X-ray absorption spectroscopy
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Record Identifier
TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_6067047
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_6067047
Other Identifiers
ISSN
2052-4463
E-ISSN
2052-4463
DOI
10.1038/sdata.2018.151
