Polymorphism Monte Carlo simulation

Neumann, M.A., Tedesco, C., Destri, S., Ferro, D.R., Porzio, W., 2002, Bridging the gap - structure determination of the red polymorph of tetrahexylsexithiophene by Monte Carlo simulated annealing, first princple DFT calculations and Rietveld refinement, Journal of Applied Crystallography, 35, 3, 296-303. 

TABLE 5. Comparison of Theoretical Brain-oxon AUC Calculated Utilizing Monte Carlo Simulation for the QQ, QR. and RR PON I Polymorphism in Humans Following a Single-Dose Exposure to Chlorpyrifos (CPF) at Different Doses ... 

The MSI Polymorph Predictor (PP) is based on a four-step method. " " Sampling via Monte Carlo simulated annealing provides a starting set of trial structures. These are clustered to delete similar structures, minimized to create low energy crystal packings, and once more clustered to remove duplicates. Since the method is under continuous development and the current implementation differs significantly in some places from the procedure originally published, we present it below in relative detail. 

By sampling phase space directly, the methods of Monte Carlo and molecular dynamics can avoid the restrictive approximations of lattice dynamics. In principle, at least, polymorphism, anharmonicity, static and dynamic disorder may all be rigorously captured by direct simulation. However, other limitations arise which differ from those encountered in a lattice dynamical approach. Comparison of both approaches can provide insight into the significance of these limitations [46]. 

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