Molecular crystal polymorphism: From models to crystals

该项目将使用先进的建模技术来研究各种类型的晶体多晶态。首先，将研究高度相似的多晶，并研究声子振动对其相对自由能的影响。其次，将研究不同分子构象的多态性。这里将探讨各种计算构象能的方法，并建立构象多晶的稳定性。一旦方法得到改进，工作将在实验室中进行，以发现和发现计算预测的新多态。

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.