Dr Neil Burton - research


Research interests

Computational chemistry is now widely applicable in a variety of biological, materials and chemical research areas. Computer simulation of the dynamics and electronic structures of chemical reactions and complex molecular systems helps us to understand these processes and provide a valuable complement to experiment.
Our recent research has focussed on the development of computational methods and their application to problems in condensed phase chemistry, particularly to ligand binding, enzyme and chemical mechanism, and actinide speciation chemistry. In our studies, quantum chemistry is often used to accurately describe the electronic structure of molecules and is coupled with a range of molecular modelling and advanced simulation methods to describe chemical systems involving thousands of atoms. We have recently applied these modelling techniques to predict important transition states and to model quantum and dynamical effects in reactions which may ultimately impact the pharmaceutical drug discovery process. Other projects have used these methods to study problems in environmental chemistry and surface catalysis which are of particular relevance to the storage and remediation of nuclear wastes.


  • Actinide Chemistry
  • Computational Chemistry
  • Condensed Phase Reactivity
  • Enzyme Mechanism and Catalysis
  • Hybrid quantum mechanical and molecular mechanical (QM/MM) and embedded cluster methods
  • Molecular Modelling
  • Molecular Simulation
  • Quantum Chemistry
  • Theoretical Chemistry

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