The application of new computational methods in chemistry

A personal research fellowship to develop new applications for first principles simulation methods in the field of condensed matter. Work focused on the interface between experiment and theory, and a number of new areas of work were explored and exploited.

The key findings of this work were:
1. The development of computational methods to support structural chemists working with incomplete data sets derived from experiments performed under non-standard conditions of temperature and pressure.
2. The development of computational methods to explore properties of crystallographic polymorphs.
3. The development of computational tools to give a deeper understanding of intermolecular interactions in periodic systems.
4. A fuller understanding of the nature of proton transport and migration in materials science applications, including the dynamics effects and quantum tunneling.
5. New computational modelling procedures to explore a range of issues that commonly hamper the quality of crystallographic data, namely crystal structure disorder, diffuse scattering, and anharmonic vibration of atoms in molecule.