Chan, Eric; Goossens, Darren
Single-crystal diffuse X-ray scattering from paracetamol polymorphs is successfully calculated with Monte Carlo (MC) models that are used to simulate the crystals. In order to obtain the correct model appropriate force constants are required that describe the interatomic potentials used in the MC algorithm. Coefficients for an empirical Buckingham-type formula are used to determine these force constants. These coefficients are subsequently refined using the least-squares method and are found to...[Show more]
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