Database of ab initio L-edge X-ray absorption near edge structure. Chen, Y., Chen, C., Zheng, C., Dwaraknath, S., Horton, M. K., Cabana, J., Rehr, J., Vinson, J., Dozier, A., Kas, J. J., Persson, K. A., & Ong, S. P. Scientific Data, 8(1):153, June, 2021. Bandiera_abtest: a Cc_license_type: cc_publicdomain Cg_type: Nature Research Journals Number: 1 Primary_atype: Research Publisher: Nature Publishing Group Subject_term: Characterization and analytical techniques;Computational methods Subject_term_id: characterization-and-analytical-techniques;computational-methods![Database of ab initio L-edge X-ray absorption near edge structure [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex 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.
@article{chen_database_2021,
title = {Database of ab initio {L}-edge {X}-ray absorption near edge structure},
volume = {8},
copyright = {2021 The Author(s)},
issn = {2052-4463},
url = {https://www.nature.com/articles/s41597-021-00936-5},
doi = {10.1038/s41597-021-00936-5},
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.},
language = {en},
number = {1},
urldate = {2021-10-11},
journal = {Scientific Data},
author = {Chen, Yiming and Chen, Chi and Zheng, Chen and Dwaraknath, Shyam and Horton, Matthew K. and Cabana, Jordi and Rehr, John and Vinson, John and Dozier, Alan and Kas, Joshua J. and Persson, Kristin A. and Ong, Shyue Ping},
month = jun,
year = {2021},
note = {Bandiera\_abtest: a
Cc\_license\_type: cc\_publicdomain
Cg\_type: Nature Research Journals
Number: 1
Primary\_atype: Research
Publisher: Nature Publishing Group
Subject\_term: Characterization and analytical techniques;Computational methods
Subject\_term\_id: characterization-and-analytical-techniques;computational-methods},
pages = {153},
}
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