Simulation to Predict Possible Crystal Polymorphs

Computer Simulation to Predict Possible Crystal Polymorphs 

Reviews in Computational Chemistry, Volume 12 Kenny B. Lipkowitz and Donald B. Boyd, Editors Wiley-VCH, John Wiley and Sons, Inc., New York, 1998 

In an analysis in 1973 of the effect of packing on the conformation of triphenylphosphine, Brock and Ibers used the 1972 version of Busing s program WMIN. ° The calculations extended beyond the minimization of close contacts between rigid molecules, taking into account internal molecular strain, and van der Waals and Coulomb interactions. 

In spite of these early successes, computational methods and algorithms that allow packing simulations with many degrees of freedom, including unit cell parameters and molecular flexibility, were not developed until this decade, making true ab initio crystal structure predictions possible on the basis of molecular information alone. 

In this chapter, we survey recently developed algorithms for predicting low energy crystal packings and discuss speed, accuracy, and other aspects of the computational methods involved. We mention the pitfalls encountered in the predictions of crystal structures, and illustrate how experimental information can help speed up the process of generating and identifying the correct structure from a large set of possibilities. 

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Paul Verwer and Frank J. J. Leusen, Computer Simulation to Predict Possible Crystal Polymorphs. 

Verwer, P., and F.J.J. Leusen, Computer Simulation to Predict Possible Crystal Polymorphs, in Reviews in Computational Chemistry, edited by K.P. Lipkowitz and D.B. Boyd, Vol. 12,1998, Wiley-VCH, New York, New York, pp. 327-365. 

Verwer P, Teusen FJJ. Computer simulation to predict possible crystal polymorphs. Rev Comput Chem 1998 12 327-365. 

Verwer, P. Leusen, F. Computer simulation to predict possible crystal polymorphs. In Reviews in Computational Chemistry Lipkowitz, K., Boyd, D. Eds. Wiley-VCH New York, 1998 327-365. 

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