Order and disorder in metal organic frameworks

This project will focus on the thermodynamics of ligand order/disorder, counteranion order/disorder and solvent order/disorder and their impact upon the structure, stability and chemical reactivity of a range of metal organic frameworks (MOFs). The aim is to use modelling approaches to enumerate of explore the extrema of ordered and disordered framework structures and to assess how structure and properties of MOFs are influenced. The work will principally use DFT approaches but also some classical modelling to examine properties such as uptake of gases.