Database of Ab Initio L-Edge X-Ray Absorption Near Edge Structure

Details

• Personal Author:
  Cabana J ; Chen C ; Chen Y ; Dozier, Alan K. ; Dwaraknath S ; Horton MK ; Kas JJ ; Ong SP ; Persson KA ; Rehr J ; Vinson J ; Zheng C
• Description:
  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. [Description provided by NIOSH]
• Subjects:
  Chemistry Database Occupational Health Safety Software
• Keywords:
  Atomic Absorption Spectroscopy Chemical Analysis Computer Software Databases Electrochemistry Electron Microscopy Oxidative Stress Physical Chemistry X-ray Absorption
• ISSN:
  2052-4463
• Document Type:
  Text
• Genre:
  Journal Article
• Place as Subject:
  California ; Illinois ; Maryland ; Ohio ; OSHA Region 10 ; OSHA Region 3 ; OSHA Region 5 ; OSHA Region 9 ; Washington
• CIO:
  National Institute for Occupational Safety and Health (NIOSH)
• Division:
  HELD - Health Effects Laboratory Division
• Topic:
  Workplace Safety & Health
• Location:
  North America
• Volume:
  8
• NIOSHTIC Number:
  nn:20062972
• Citation:
  Sci Data 2021 Jun; 8:153
• Contact Point Address:
  Shyue Ping Ong, Department of Nanoengineering, University of California San Diego, La Jolla, CA 92093, USA
• Email:
  ongsp@eng.ucsd.edu
• Federal Fiscal Year:
  2021
• Peer Reviewed:
  True
• Source Full Name:
  Scientific Data
• Collection(s):
  National Institute for Occupational Safety and Health
• Main Document Checksum:
  urn:sha-512:e2c3231b970d5945f6446a7f96812c4da2d599363ac6fe83875003a1ca90f174a0df361d58758abded77786ae2b4d0147fbf33a8aa8ec056d911a02e8e9e9f3f
• Download URL:
  https://stacks.cdc.gov/view/cdc/226120/cdc_226120_DS1.pdf
• File Type:
  [PDF - 2.08 MB ]