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.


Williams, I. and Wilson, P., 2017. SULISO: The Bath suite of vibrational characterization and isotope effect calculation software. SoftwareX, 6, pp. 1-6.

Williams, I. H. and Wilson, P. B., 2016. Kinetic isotope effects. In: Tunon, I. and Moliner, V., eds. Simulating Enzyme Reactivity. Cambridge, U. K..: Royal Society of Chemistry, pp. 150-184.

Leitch, J. A., Wilson, P. B., McMullin, C. L., Mahon, M. F., Bhonoah, Y., Williams, I. H. and Frost, C. G., 2016. Ruthenium(II)-Catalyzed C–H Functionalization Using the Oxazolidinone Heterocycle as a Weakly Coordinating Directing Group: Experimental and Computational Insights. ACS Catalysis

Wilson, P. B. and Williams, I. H., 2016. Influence of equatorial CH⋅⋅⋅O interactions on secondary kinetic isotope effects for methyl transfer. Angewandte Chemie, 128 (9), pp. 3244-3247.

Mhlongo, N. N., Ebrahim, M., Skelton, A. A., Kruger, H. G., Williams, I. H. and Soliman, M. E. S., 2015. Dynamics of the thumb-finger regions in a GH11 xylanase Bacillus circulans:comparison between the Michaelis and covalent intermediate. RSC Advances, 5 (100), pp. 82381-82394.

Wilson, P. and Williams, I., 2015. Solvent Effects on Isotope Effects:Methyl Cation as a Model System. Journal of Physical Chemistry B, 119 (3), pp. 802-809.

Wilson, P. B. and Williams, I. H., 2015. Critical evaluation of anharmonic corrections to the equilibrium isotope effect for methyl cation transfer from vacuum to dielectric continuum. Molecular Physics, 113 (13-14), pp. 1704-1711.

Lyall, C.L., Sato, M., Uosis-Martin, M., Asghar, S.F., Jones, M., Williams, I.H. and Lewis, S., 2014. C-H functionalization of sp3 centers with Aluminum:A computational and mechanistic study of the baddeley reaction of Decalin. Journal of the American Chemical Society, 136 (39), pp. 13745-13753.

Mhlongo, N. N., Skelton, A. A., Kruger, G., Soliman, M. E. S. and Williams, I. H., 2014. A critical survey of average distances between catalytic carboxyl groups in glycoside hydrolases. Proteins: Structure, Function, and Bioinformatics, 82 (9), pp. 1747-1755.

Ruiz Pernía, J. J., Ruggiero, G. D. and Williams, I. H., 2013. QM/MM kinetic isotope effects for chloromethane hydrolysis in water. Journal of Physical Organic Chemistry, 26 (12), pp. 1058-1065.

Ruiz Pernía, J.J. and Williams, I. H., 2012. Ensemble-averaged QM/MM kinetic isotope effects for the SN2 reaction of cyanide anions with chloroethane in DMSO solution. Chemistry - A European Journal, 18 (30), pp. 9405-9414.

Williams, I. H., 2012. Kinetic isotope effects from QM/MM subset hessians: "Cut-off" analysis for SN2 methyl transfer in solution. Journal of Chemical Theory and Computation, 8 (2), pp. 542-553.

Williams, I. H., Ruiz-Pernia, J. J. and Tunon, I., 2011. Does glycosyl transfer involve an oxacarbenium intermediate? Computational simulation of the lifetime of the methoxymethyl cation in water. Pure and Applied Chemistry, 83 (8), pp. 1507-1514.

Williams, I. H., 2010. Catalysis: transition-state molecular recognition? Beilstein Journal of Organic Chemistry, 6, pp. 1026-1034.

Williams, I., 2010. Quantum catalysis? A comment on tunnelling contributions for catalysed and uncatalysed reactions. Journal of Physical Organic Chemistry, 23 (7), pp. 685-689.

Ruiz-Pernia, J. J., Tunon, I. and Williams, I., 2010. Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: when is an intermediate an intermediate? Journal of Physical Chemistry B, 114 (17), pp. 5769-5774.

Greig, I. R., Macauley, M. S., Williams, I. H. and Vocadlo, D. J., 2009. Probing synergy between two catalytic strategies in the glycoside hydrolase O-GlcNAcase using multiple linear free energy relationships. Journal of the American Chemical Society, 131 (37), pp. 13415-13422.

Soliman, M. E. S., Ruggiero, G. D., Pernia, J. J. R., Greig, I. R. and Williams, I. H., 2009. Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate:QM/MM molecular dynamics studies of wild-type and mutant xylanases. Organic and Biomolecular Chemistry, 7 (3), pp. 460-468.

Soliman, M., Ruiz-Pernía, J. J., Greig, I. and Williams, I., 2009. Mechanism of glycoside hydrolysis:A comparative QM/MM molecular dynamics analysis for wild type and Y69F mutant retaining xylanases. Organic and Biomolecular Chemistry, 7 (24), pp. 5236-5244.

Kanaan, N., Ruiz-Pernía, J. J. and Williams, I. H., 2008. QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects. Chemical Communications, 2008 (46), pp. 6114-6116.

Buchanan, J. G., Ruggiero, G. D. and Williams, I. H., 2008. Dyotropic rearrangement of alpha-lactone to beta-lactone: a computational study of small-ring halolactonisation. Organic and Biomolecular Chemistry, 6 (1), pp. 66-72.

This list was generated on Mon Oct 23 02:36:18 2017 IST.

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