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2015 MRS Spring Meeting


MM9.02 - On the Use of Enhanced Sampling and Free Energy Generation Techniques in the Prediction of Structure and Polymorphism in Molecular Crystals


Apr 9, 2015 10:45am ‐ Apr 9, 2015 11:15am

Description

The prediction of structure and polymorphism in molecular crystals is a problem of importance in areas ranging from pharmaceuticals to industrial and high-energy materials. Because of the challenges associated with performing extensive, high-quality experiments on molecular crystals, theory and computation can play a significant role in this area provided the models and structure prediction algorithms are of sufficient accuracy and efficiency. In this talk, I will describe the efforts we are making to develop new free-energy based enhanced sampling computational strategies for predicting structure and polymorphism in molecular crystals and the mapping out the associated free energy landscapes. I will demonstrate the performance of the approach in a series of organic molecular crystals, several of which are blind predictions in which the crystal structures are not known a priori.

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