My research area is development and application of density-functional theory (DFT). Increasingly accurate DFT methods facilitate computational studies of chemical reactions and materials properties, guiding the course of experiments and aiding interpretation of their results. In particular, my group is extensively involved in development and application of a DFT model of London dispersion, which is the force responsible for long-range attractive interactions between non-polar molecules. Our main target application is the area of first-principles crystal structure prediction, which refers to the prediction of likely isolable polymorphs of a compound given only its molecular diagram.
Accurate energy ranking of crystal polymorphs requires extremely high accuracy for computational methods due to the fine balance between various intermolecular and intramolecular interactions, and is important for many applications, including energetic materials, organic semiconductors, and the development and commercialization of pharmaceuticals.