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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.

Currently I am Co-Editor of the series Advances in Physical Organic Chemistry, Chair of the IUPAC Subcommittee on Structural and Mechanistic Organic Chemistry, and a member of the Working Group for the Glossary of Terms used in Physical Organic Chemistry.

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)
Chair of External Advisory Panel for Natural Sciences Programmes, University of York (since 2015)
Associate Member: IUPAC Organic & Biomolecular Division (nominated)

Education/Academic qualification

Chemistry, Doctor of Philosophy, 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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