Molecular crystal polymorphism: From models to crystals

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This project will use advance modelling techniques to study various types of crystal polymorphs. First, polymorphs that are highly similar will be investigated and the impact of phonon vibrations on their relative free energies studied. Second, polymorphs that differ in molecular conformation will be investigated. Here various methods to compute conformational energies will be explored and the stabilities of conformational polymorphs established. Once methods are improved, work will be done in the lab to discover and find new polymorphs predicted computationally.