Fitting EXAFS data using molecular dynamics outputs and a histogram approach
نویسندگان
چکیده
Stephen W. T. Price,1 Nicholas Zonias,1 Chris-Kriton Skylaris,1 Timothy I. Hyde,2 Bruce Ravel,3,* and Andrea E. Russell1,† 1School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, United Kingdom 2Johnson Matthey Technology Centre, Blounts Court, Sonning Common, Reading RG4 9NH, United Kingdom 3National Institute of Standards and Technology, 100 Bureau Drive MS 8520, Gaithersburg MD 20899, USA (Received 10 August 2011; revised manuscript received 12 January 2012; published 29 February 2012)
منابع مشابه
The application of molecular dynamics to fitting EXAFS data
In recent work, a new method for using the outputs of molecular dynamics simulations to generate enhanced inputs for EXAFS analysis of nanoparticles was reported. Although currently limited to the first coordination shell, the method was demonstrated to improve both the quality of the fit, and the cross-correlation of the EXAFS data with that from TEM and XRD. Here we discuss further the justif...
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