High-throughput computational X-ray absorption spectroscopy

Mathew, Kiran; Zheng, Chen; Winston, Donald; Chen, Chi; Dozier, Alan; Rehr, John J.; Ong, Shyue Ping; Persson, Kristin A.

Advanced Search

Select up to three search categories and corresponding keywords using the fields to the right. Refer to the Help section for more detailed instructions.

Search our Collections & Repository

Advanced Search
Custom Query

All these words:

For very narrow results

This exact word or phrase:

When looking for a specific result

Any of these words:

Best used for discovery & interchangable words

None of these words:

Recommended to be used in conjunction with other fields

Language:

Dates

Publication Date Range:

to

Document Data

Title:

Document Type:

Library

Collection:

Series:

People

Author:

Clear All

Query Builder

Query box

Clear All

For additional assistance using the Custom Query please check out our Help Page

i

High-throughput computational X-ray absorption spectroscopy

Jul 31 2018
Datasets Available
By Mathew, Kiran ; Zheng, Chen ; Winston, Donald ; ...
Source: Sci Data. 2018; 5.

[PDF-960.70 KB]

English

Details Supporting Files Datasets You May Also Like

Details:

Alternative Title:

Sci Data
Personal Author:

Mathew, Kiran ; Zheng, Chen ; Winston, Donald ; Chen, Chi ; Dozier, Alan ; ... More +

Mathew, Kiran ; Zheng, Chen ; Winston, Donald ; Chen, Chi ; Dozier, Alan ; Rehr, John J. ; Ong, Shyue Ping ; Persson, Kristin A. Less -
Description:

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 materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.
Subjects:

[+]

Atomistic Models Data Descriptor Materials Science Scientific Data
Source:

Sci Data. 2018; 5.
Pubmed ID:

30063226
Pubmed Central ID:

PMC6067047
Document Type:

Journal Article
Collection(s):

CDC Public Access
Main Document Checksum:

[+]

urn:sha256:2be91866c2f29cbc8371f676c6b87828003f2cbb443cfa90042cca8c19ca310c
Download URL:

https://stacks.cdc.gov/view/cdc/58253/cdc_58253_DS1.pdf
File Type:

	sdata2018151-isa1.zip	zip
	sdata2018151.nxml	xml
	sdata2018151-f1.gif	gif
	sdata2018151-f1.jpg	jpeg
	sdata2018151-f2.gif	gif
	sdata2018151-f2.jpg	jpeg
	sdata2018151-f3.gif	gif
	sdata2018151-f3.jpg	jpeg
	sdata2018151-f4.gif	gif
	sdata2018151-f4.jpg	jpeg

More +