Maurizio Benfatto and Stefano Della Longa 2009 J. Phys.: Conf. Ser. 190 012031 doi:10.1088/1742-6596/190/1/012031
Maurizio Benfatto1 and Stefano Della Longa2
Show affiliationsMultiple Scattering (MS) theory, via the MXAN package, is able to reproduce the experimental XANES data of aqua ions, small molecules, and metal sites in biomolecules from the edge up to 150–200 eV. In this paper we present the last advances of the method, including the potential description and optimization. Improved parameterization also includes new routines to handle the structural determinants via generalized degrees of freedom. Examples will be presented to illustrate the method.
78.70.Dm X-ray absorption spectra
Issue 1 (2009)
Maurizio Benfatto and Stefano Della Longa 2009 J. Phys.: Conf. Ser. 190 012031
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