The PhD was focused on the development of scientific software for solving problems in the domain of Integral Equation Theory (IET) to rapidly calculate the microstructures and thermodynamics of liquids, especially solutions.

The focus of this internship with Dr. David Palmer was benchmarking a current solvation model (3D-RISM) to accurately predict hydration sites within protein structures and to build on this application of 3D-RISM with the aim of obtaining a greater degree of accuracy in hydration site prediction - a theoretical and physical treatment of a common chemical concept applied computationally.The project was a great opportunity for experience within the field of computational/theoretical chemistry, allowing me to gain a greater insight in to the knowledge required for my goals. It also opened up roads to obtain in skills in programming with Python and Bash, and data analysis via the requirement to handle and analyse large amounts of data generated by computational models.