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The Berkeley XAS tool is suitable for the calculation of K-edge spectra of molecular systems. Tool overview available at https://docs.google.com/present/edit?id=0AWZVKNsRXgTbZGdwMzZreGZfMTRjZDdqMzgyZw (outdated) Berkeley XAS currently has support for the following atomic species: H, C, N, O Experimental data taken from the Hitchcock Group's Core Excitation Database: http://unicorn.mcmaster.ca/corex/cedb-title.html
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Researchers should cite this work as follows:
- X-Ray Absorption Spectroscopy
- Electronic Structure Calculations