Your browser doesn't support javascript.
loading
Database of ab initio L-edge X-ray absorption near edge structure.
Chen, Yiming; Chen, Chi; Zheng, Chen; Dwaraknath, Shyam; Horton, Matthew K; Cabana, Jordi; Rehr, John; Vinson, John; Dozier, Alan; Kas, Joshua J; Persson, Kristin A; Ong, Shyue Ping.
Afiliación
  • Chen Y; Department of Nanoengineering, University of California San Diego, La Jolla, CA, 92093, USA.
  • Chen C; Department of Nanoengineering, University of California San Diego, La Jolla, CA, 92093, USA.
  • Zheng C; Department of Nanoengineering, University of California San Diego, La Jolla, CA, 92093, USA.
  • Dwaraknath S; Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
  • Horton MK; Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
  • Cabana J; Department of Chemistry, University of Illinois at Chicago, Chicago, IL, 60607, USA.
  • Rehr J; Department of Physics, University of Washington, Seattle, WA, 98195, USA.
  • Vinson J; Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA.
  • Dozier A; Health Effects Laboratory Division, National Institute for Occupational Safety and Health, Centers for Disease Control, Cincinnati, OH, 45226, USA.
  • Kas JJ; Department of Physics, University of Washington, Seattle, WA, 98195, USA.
  • Persson KA; Department of Materials Science and Engineering, University of California Berkeley, Berkeley, CA, 94720, USA.
  • Ong SP; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
Sci Data ; 8(1): 153, 2021 06 11.
Article en En | MEDLINE | ID: mdl-34117266
ABSTRACT
The L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. The data is disseminated through the Materials Project and addresses a critical need for L-edge XANES spectra among the research community.
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Sci Data Año: 2021 Tipo del documento: Article País de afiliación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Sci Data Año: 2021 Tipo del documento: Article País de afiliación: Estados Unidos