Towards The Prediction of Solvent Structure and Thermodynamic Properties with Quantum Cluster Equilibrium Theory

This thesis focuses on predicting the internal structure and thermodynamic properties of liquid water and dimethyl sulfoxide by applying Quantum Cluster Equilibrium theory. Molecular dynamics and quantum chemical calculations were conducted to develop a generalised criterion and methodology for cluster selection. This generalised criterion and methodology can be applied towards predicting the properties of any neat solvent from a computational perspective.