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Berkeley XAS

By Keith Gilmore1, Benjamin Han1, 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 - published on 03 May 2012

doi:10.4231/D3XK84P8W cite this

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structure calculation post processing Molecule Ethanol O Average Pyridine N Average

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Tools

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Abstract

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Tool overview available at https://docs.google.com/present/edit?id=0AWZVKNsRXgTbZGdwMzZreGZfMTRjZDdqMzgyZw (outdated)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

Cite this work

Researchers should cite this work as follows:

  • Keith Gilmore; Benjamin Han; David Prendergast (2012), "Berkeley XAS," http://nanohub.org/resources/xas. (DOI: 10.4231/D3XK84P8W).

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