Predicting the structure of molecular solids is vital for many aspects of materials science. Packing densities and patterns have a critical effect on many important mechanical and materials function properties. This project shall develop new methods to predict molecular packing in crystals, based on multiple hierarchies of approximations leading to accurate, quantum chemistry calculation of solid phase atomic structure.
This project has potential to develop collaborative research with academic, industrial and defence partners. Suitable candidates will have some familiarity with physical/chemical and mathematical concepts, and engage in scientific programming.