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.
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)
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):
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
- 1 Similar Profiles
Dive into details
Select a country/territory to view shared publications and projects
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
Gibbs energies of activation for reacting systems with multiple reactant-state and transition-state conformations.Williams, I. H., 30 Nov 2022, In: Journal of Physical Organic Chemistry. 35, 11, e4312.
Research output: Contribution to journal › Article › peer-reviewFile1 Downloads (Pure)
In silico ligand docking approaches to characterise the binding of known allosteric modulators to the glucagon – like peptide 1 receptor and prediction of ADME/Tox propertiesOdoemelam, C. S., Hunter, E., Simms, J., Ahmad, Z., Chan, M-W., Percival, B., Williams, I., Molinari, M., Kamerlin, S. C. L. & Wilson, P. B., 2 Aug 2022, In: Applied Biosciences. 1, 2, p. 143-162 19 p.
Research output: Contribution to journal › Article › peer-reviewOpen Access
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., 26 Mar 2021, In: Tetrahedron. 84, 7 p., 131989.
Research output: Contribution to journal › Article › peer-reviewOpen AccessFile8 Downloads (Pure)
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 AccessFile1 Citation (SciVal)31 Downloads (Pure)
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 Access2 Citations (SciVal)