Berkeley XAS

By Benjamin Han1, Andrew Taber1, Keith Gilmore1, David Prendergast2

1. University of California, Berkeley 2. Lawrence Berkeley National Lab

Calculate core level x-ray absorption spectra for molecules and crystals

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Version 1.0.1 - published on 29 Mar 2016

doi:10.4231/D3DJ58H85 cite this

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    structure calculation post processing Molecule Ethanol O Average Pyridine N Average



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The Berkeley XAS tool is suitable for the calculation of K-edge spectra of molecular systems.

Tool overview available at (outdated)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:

Cite this work

Researchers should cite this work as follows:

  • Benjamin Han; Andrew Taber; Keith Gilmore; David Prendergast (2016), "Berkeley XAS," (DOI: 10.4231/D3DJ58H85).

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