Department of Chemistry
Professor of Theoretical Organic Chemistry

1 South 0.19


Tel: +44 (0) 1225 386625 


Prof Ian Williams


Physical and Theoretical Organic Chemistry

I teach physical organic chemistry to all years of the Chemistry programmes, run computational chemistry lab courses and am currently Undergraduate Director of Studies. I head the computational section of the Department, and in my research I apply the tools of computational chemistry and molecular simulation to study problems in physical organic chemistry and enzymology. I am Chair of the IUPAC Subcommittee on Structural and Mechanistic Chemistry which has responsibility for the ICPOC international conferences on physical organic chemistry. I am co-Editor of Advances in Physical Organic Chemistry.

Modelling Chemical Reactivity

The tools of computational chemistry are applied to problems of chemical reactivity, with focus upon the transition state, which holds the key to understanding chemical reactivity and to interpreting experimental observations. Modern methods now allow realistic simulation of reactivity in large molecular systems, such as reactions in solution and in enzyme active sites.

Research Interests

  • Transition states for reactions in solution and enzyme-catalysed processes.
  • Isotope effects in the supramolecular age.


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