Projects per year
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.
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.
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)
Chemistry, Doctor of Philosophy, University of Sheffield
1974 → 1978
Chemistry, Bachelor of Science, University of Sheffield
1971 → 1974
- QD Chemistry
- Quantum Chemistry
- Computer simulation
- Physical organic chemistry
- Isotope effects
- Enzyme mechanism
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Williams, I. & Moliner, V.
Project: Research-related funding
A COMPUTATIONAL FRAMEWORK FOR INTERPRETATION OF KINETIC ISOT OPE EFFECTS FOR ORGANIC REACTIONS IN SOLUTION
1/12/06 → 30/11/09
Project: Research council
1/04/05 → 31/03/08
Project: Research council
Francisco, J. & Williams, I., 2021, The chemistry of functional groups: Supplement D2: The chemistry of halides, pseudo-halides and azides Part 2. Patai, S. & Rappoport, Z. (eds.). Chichester: Wiley, p. 1559-1583 25 p.
Research output: Chapter in Book/Report/Conference proceeding › Chapter
Computational exploration of α-lactone rearrangements and the cyclic halonium zwitterion from bromination of acrylate anion in water: implicit vs. explicit solvationGlancy, J. H., Lewis, M. & Williams, I., 9 Feb 2021, (E-pub ahead of print) In: Tetrahedron. 7 p., 131989.
Research output: Contribution to journal › Article › peer-review
Computational simulation of mechanism and isotope effects on acetal heterolysis as a model for glycoside hydrolysis.Williams, I., Glancy, J. H., Lee, D. M. & Read, E. O., 1 Jan 2020, In: Pure and Applied Chemistry. 92, 1, p. 75-84
Research output: Contribution to journal › Article › peer-reviewOpen AccessFile
Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effectsRoca, M., Upfold, C. M. & Williams, I., 28 Jul 2020, In: Physical Chemistry Chemical Physics . 22, 28, p. 16267-16276 10 p.
Research output: Contribution to journal › Article › peer-reviewOpen Access
Odoemelam, C. S., Percival, B., Wallis, H., Chang, M. W., Ahmad, Z., Scholey, D., Burton, E., Williams, I. H., Kamerlin, C. L. & Wilson, P. B., 31 Oct 2020, In: RSC Advances. 10, 60, p. 36337-36348 12 p.
Research output: Contribution to journal › Review article › peer-reviewOpen Access