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Professor David Wales

Research themes

Materials and Chemistry:

Exploration of potential energy surfaces using novel simulation techniques, especially global optimisation and rare events

Applications to thermodynamics and kinetics, including reaction pathways and mechanistic predictions

Departments and Institutes

Department of Chemistry:

Research Interests

In terms of energy applications our expertise focuses on theory and simulation. Previous work includes calculations of fundamental reaction pathways and energetics for hydrocarbons dissociating on metal surfaces; studies of clusters formed from polycyclic aromatic hydrocarbon molecules, which are important in combustion engineering; structure and dynamics of carbon clusters and fulerenes.