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

E. J. Chan, T. R. Welberry, D. J. Goossens and A. P. Heerdegen

A new strategy for modelling diffuse scattering from molecular crystals using Monte Carlo simulation is described. Use is made of a simple empirical formula to specify spring constants and provide an objective means for limiting the number of springs needed.

Keywords: diffuse X-ray scattering; Monte Carlo simulation; semi-empirical potentials; paracetamol.

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