We use computational approaches towards enabling functional molecular material discovery. Specifically, we investigate predicting these materials’ assembly as individual units and how this then affects self-assembly and properties. We aim to apply this to large scale computational screening of precursor libraries, creating databases of viable, functional materials. Our strong ongoing links with synthetic collaborators allow synthetic realisation of the predictions. Our current focus is on the relatively new class of porous materials known as porous molecular materials, where, unlike framework porous materials, there is no chemical bonding in 3-dimensions. This feature of porous molecular materials is something that can be exploited in potential applications of these materials, which we hope to be at the forefront of discovering.
Energy Materials, Microporous Materials, Supramolecular Self-Assembly, Porosity, Structure Prediction