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
Y Yamato et al 2009 J. Phys.: Condens. Matter 21 486001
Gergely Tóth 2007 J. Phys.: Condens. Matter 19 335220
M C D Mourad et al 2009 J. Phys.: Condens. Matter 21 474218
I M Mikhailovskij et al 2007 Nanotechnology 18 475705
Marco Salomone-Stagni et al 2009 J. Phys.: Conf. Ser. 190 012197
P J Allisy-Roberts and D T Burns 2005 Metrologia 42 06002
T Uruga et al 2009 J. Phys.: Conf. Ser. 190 012041
Jae Young Park et al 2008 Nanotechnology 19 105503
A B Murphy et al 2009 J. Phys. D: Appl. Phys. 42 194006