The application of molecular dynamics to fitting EXAFS data

SWT Price and N Zonias and CK Skylaris and AE Russell and B Ravel, 15TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS15), 430, 012009 (2013).

DOI: 10.1088/1742-6596/430/1/012009

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 justifications behind this assertion.

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