High-throughput computational X-ray absorption spectroscopy [supporting K-edge XANES spectra data]

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

doi:10.6084/m9.figshare.5678998.v1

i

Up-to-date Information: Up-to-Date Info : To find the latest CDC information on this topic go to: https://springernature.figshare.com/articles/K-edge_XANES_spectra_data/5678998/1

High-throughput computational X-ray absorption spectroscopy [supporting K-edge XANES spectra data]

Dataset

2018
By Chen, Chi ; Dozier, Alan ; Mathew, Kiran ; ...

File Language:

English

Details

Alternative Title:

figshare Academic Research System
Journal Article:

Scientific Data
Personal Author:

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

Department of Materials Science and Engineering, University of California Berkeley ; Department of Materials Science, University of California Berkeley ; Department of Nanoengineering, University of California San Diego ; Department of Physics, University of Washington ; Division of Applied Research and Technology, National Institute for Occupational Safety and Health, Centers for Disease Control ; Energy Technologies Area, Lawrence Berkeley National Laboratory ; Health Effects Laboratory Division, National Institute for Occupational Safety and Health, Centers for Disease Control ; Molecular Foundry, Lawrence Berkeley National Laboratory
Description:

K-edge XANES spectra data computed using FEFF9.
Content Notes:

Stacks:58253
Keywords:

30606 Structural Chemistry And Spectroscopy Computational Chemistry FOS: Chemical Sciences
DOI:

https://dx.doi.org/10.6084/m9.figshare.5678998.v1
Landing Page:

https://springernature.figshare.com/articles/K-edge_XANES_spectra_data/5678998/1
Modified:

07/26/2018
Document Type:

Dataset
Funding:

Basic Energy Sciences(100006151:SCIVAL;) ; Division of Materials Sciences and Engineering(100013055:SCIVAL;DE-AC02-05-CH11231:NA;) ; National Science Foundation(1640899:NA;100000001:SCIVAL;) ; Office of Science(100006132:SCIVAL;) ; U.S. Department of Energy(100000015:SCIVAL;)
NIOSHTIC Number:

nn:na
Collection(s):

National Institute for Occupational Safety and Health
Main Document Checksum:

urn:sha-512:5c1a9e297207a4907c96a6ca503dbced765c7d32a418fb608d7718cff2d85541775c236ee3115fb0af4613006233f7864d493860ba820840d9fbc4a4ad7b1c4d
Download URL:

https://stacks.cdc.gov/view/cdc/126687/cdc_126687_DS1.pdf
File Type:

[PDF - 103.30 KB ]

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, ...

Mathew, Kiran ;

Zheng, Chen

File Language:

English

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