دورية أكاديمية
Database of ab initio L-edge X-ray absorption near edge structure.
| العنوان: | Database of ab initio L-edge X-ray absorption near edge structure. |
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| المؤلفون: | 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.; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Ong SP; Department of Nanoengineering, University of California San Diego, La Jolla, CA, 92093, USA. ongsp@eng.ucsd.edu. |
| المصدر: | Scientific data [Sci Data] 2021 Jun 11; Vol. 8 (1), pp. 153. Date of Electronic Publication: 2021 Jun 11. |
| نوع المنشور: | Journal Article; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, Non-U.S. Gov't |
| اللغة: | English |
| بيانات الدورية: | Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101640192 Publication Model: Electronic Cited Medium: Internet ISSN: 2052-4463 (Electronic) Linking ISSN: 20524463 NLM ISO Abbreviation: Sci Data Subsets: PubMed not MEDLINE; MEDLINE |
| أسماء مطبوعة: | Original Publication: London : Nature Publishing Group, 2014- |
| مستخلص: | 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. |
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| معلومات مُعتمدة: | 1640899 National Science Foundation (NSF); 1640899 National Science Foundation (NSF); 1640899 National Science Foundation (NSF); 1640899 National Science Foundation (NSF); 1640899 National Science Foundation (NSF); DE-AC02-05CH11231 U.S. Department of Energy (DOE); DE-FG02-97ER45623 U.S. Department of Energy (DOE); DE-FG02-97ER45623 U.S. Department of Energy (DOE); DE-AC02-05CH11231 U.S. Department of Energy (DOE) |
| تواريخ الأحداث: | Date Created: 20210612 Date Completed: 20211015 Latest Revision: 20240402 |
| رمز التحديث: | 20240402 |
| مُعرف محوري في PubMed: | PMC8196187 |
| DOI: | 10.1038/s41597-021-00936-5 |
| PMID: | 34117266 |
| قاعدة البيانات: | MEDLINE |
Full Text Finder | تدمد: | 2052-4463 |
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| DOI: | 10.1038/s41597-021-00936-5 |