Personal profile

Research interests

My research in theoretical organic chemistry has applied computational methods to a wide range of problems, especially organic reaction mechanisms, enzyme catalysis, and kinetic isotope effects. In recent years I have been developing procedures for QM/MM simulations of kinetic isotope effects in condensed-phase reactions, and applying these to study reaction mechanisms in solution and catalyzed by enzymes.

Willing to supervise doctoral students

I am no longer able to accept doctoral students or postdoctoral associates.

Teaching interests

I had responsibility for teaching physical organic chemistry and applications of computational modelling to organic chemistry from 1989 to 2018 when I went part-time. As Head of Natural Sciences, I was responsible for introducing the MSci programmes and successfully championing the teaching of Environmental Science. Latterly I was Director of Studies in Chemistry.

Other responsibilities

Head of Computational Chemistry Group (1995-2018)
co-Editor: Advances in Physical Organic Chemistry (2011-2021)
Chair of External Advisory Panel for Natural Sciences Programmes, University of York (2015-2021)
Chair, IUPAC Subcommittee on Structural & Mechanistic Chemistry
Associate Member: IUPAC Organic & Biomolecular Division

Expertise related to UN Sustainable Development Goals

In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):

  • SDG 3 - Good Health and Well-being
  • SDG 12 - Responsible Consumption and Production

Education/Academic qualification

Chemistry, Doctor of Philosophy, Molecular vibrations and partition functions: some applications in organic chemistry, University of Sheffield


Chemistry, Bachelor of Science, University of Sheffield



  • QD Chemistry
  • Catalysis
  • Solvation
  • Quantum Chemistry
  • Computer simulation
  • Physical organic chemistry
  • Isotope effects
  • Enzyme mechanism


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