Prof Ian Hillier - research


Research interests

Over the past two decades computational chemistry has had an increasing impact on understanding chemical structure, properties and reactivity at a molecular level. There is now intense activity internationally to extend modelling methods to accurately describe the condensed phase where most of the important chemical processes and all biochemical processes take place. Our research is focussed on developing these methods and applying them to study a range of presently important problems in the following areas:

  1. Prediction of reaction mechanisms, particularly those of biological relevance such as enzyme catalysis and the infuence of solvent.
  2. Modelling of drug receptor interactions to predict structure activity relationships.
  3. Modelling of catalytic activity of solid state materials such as zeolites
  4. Modelling reactions of atmospheric importance

Research Institutes

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