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Chen, Yiming; Chen, Chi; Zheng, Chen; Dwaraknath, Shyam; Horton, Matthew K.; Cabana, Jordi; Rehr, John; Vinson, John; Dozier, Alan; Kas, Joshua J.; et al (, Scientific Data)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.more » « less
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Ayoola, Henry O.; Bonifacio, Cecile S.; Curnan, Matthew T.; House, Stephen D.; Li, Meng; Kas, Joshua; Rehr, John J.; Stach, Eric A.; Saidi, Wissam A.; Yang, Judith C. (, Microscopy and Microanalysis)
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Zheng, Chen; Mathew, Kiran; Chen, Chi; Chen, Yiming; Tang, Hanmei; Dozier, Alan; Kas, Joshua J.; Vila, Fernando D.; Rehr, John J.; Piper, Louis F.; et al (, npj Computational Materials)
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