Database of ab initio L-edge X-ray absorption near edge structure

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 mor...

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Autores principales: 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
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8196187/
https://www.ncbi.nlm.nih.gov/pubmed/34117266
http://dx.doi.org/10.1038/s41597-021-00936-5
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author 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
author_facet 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
author_sort Chen, Yiming
collection PubMed
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.
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spelling pubmed-81961872021-06-17 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 Sci Data Data Descriptor 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. Nature Publishing Group UK 2021-06-11 /pmc/articles/PMC8196187/ /pubmed/34117266 http://dx.doi.org/10.1038/s41597-021-00936-5 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . The Creative Commons Public Domain Dedication waiver http://creativecommons.org/publicdomain/zero/1.0/ (https://creativecommons.org/publicdomain/zero/1.0/) applies to the metadata files associated with this article.
spellingShingle Data Descriptor
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
Database of ab initio L-edge X-ray absorption near edge structure
title Database of ab initio L-edge X-ray absorption near edge structure
title_full Database of ab initio L-edge X-ray absorption near edge structure
title_fullStr Database of ab initio L-edge X-ray absorption near edge structure
title_full_unstemmed Database of ab initio L-edge X-ray absorption near edge structure
title_short Database of ab initio L-edge X-ray absorption near edge structure
title_sort database of ab initio l-edge x-ray absorption near edge structure
topic Data Descriptor
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8196187/
https://www.ncbi.nlm.nih.gov/pubmed/34117266
http://dx.doi.org/10.1038/s41597-021-00936-5
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