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A refinement strategy for Monte Carlo modelling of diffuse scattering from molecular crystal systems

Chan, Eric; Welberry, Thomas Richard; Goossens, Darren; Heerdegen, Aidan

Description

A new strategy for modelling diffuse scattering from molecular crystals using Monte Carlo simulation is described. The use of harmonic (Hookes law) springs to represent effective intermolecular interactions is preserved, in order to minimize computer requirements, but use is now made of a simple empirical formula to specify spring constants and provide an objective means for limiting the number of springs needed to be used. The method has been tested on diffuse scattering data obtained for form...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
URI: http://hdl.handle.net/1885/60117
Source: Journal of Applied Crystallography
DOI: 10.1107/S0021889810022260

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