DImEnsION @ Warwick focuses onMolecular Simulations of Disordered Systems and Phase Transitions.

ComputationalPhysical Chemistry

We devise, implement and validate Computational Methods (particularly enhanced sampling techniques) to investigate the functional properties of systems of practical relevance.

We are especially interested in the molecular-level details of Phase Transitions, such as the freezing of water into ice within biological systems - a process which is crucial to e.g. cryopreservation.

The physical chemistry of Disordered Systems, from supercooled liquids to amorphous solids, is another key aspect of our research: we target nanocavities in molecular networks as well as the thermal properties of glasses.

Our research is CMC:

Computational, Multidisciplinary & Collaborative


We base our research output on a diverse array of molecular simulations, from first principles electronic structure calculations to large scale classical molecular dynamics simulations. We are keen on enhanced sampling techniques and machine learning algorithms as well.


Our research themes are positioned at the boundary between different fields. As an example, the formation of ice in biological matter is something of relevance in the context of physical chemistry, atmospheric science and cryobiology alike.


We strive to complement and guide experiments and applications. This is why we are constantly building and maintaining collaborations with other computational scientists as well as experimental research groups. Establishing a connection with non-academic partners allows us to maximise the impact of our research.