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.
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)
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
Education/Academic qualification
Chemistry, Doctor of Philosophy, Molecular vibrations and partition functions: some applications in organic chemistry, University of Sheffield
1974 → 1978
Chemistry, Bachelor of Science, University of Sheffield
1971 → 1974
Keywords
- QD Chemistry
- Catalysis
- Solvation
- Quantum Chemistry
- Computer simulation
- Physical organic chemistry
- Isotope effects
- Enzyme mechanism
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Collaborations and top research areas from the last five years
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David Parkin Visiting Professorship (Vicent Moliner)
Williams, I. (PI) & Moliner, V. (PI)
Project: Research-related funding
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A COMPUTATIONAL FRAMEWORK FOR INTERPRETATION OF KINETIC ISOT OPE EFFECTS FOR ORGANIC REACTIONS IN SOLUTION
Williams, I. (PI)
Engineering and Physical Sciences Research Council
1/12/06 → 30/11/09
Project: Research council
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A COMPUTATIONAL MODEL FOR SIALIDASE AND SIALYTRANSFERASE MEC HANISM
Williams, I. (PI)
Biotechnology and Biological Sciences Research Council
1/04/05 → 31/03/08
Project: Research council
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Virtual transition states
Williams, I. H., 1 Jan 2026, In: Pure and Applied Chemistry. 98, 1, p. 75-84 10 p.Research output: Contribution to journal › Article › peer-review
Open Access1 Link opens in a new tab Citation (SciVal) -
Apparent kinetic isotope effects for multi-step steady-state reactions
Williams, I. H., 10 Apr 2025, In: The Journal of Physical Chemistry B. 129, 14, p. 3604-3609 6 p.Research output: Contribution to journal › Article › peer-review
Open Access1 Link opens in a new tab Citation (SciVal) -
Virtual transition states: making sense of multiple transition states in parallel and series
Williams, I. H., 21 Oct 2025, In: Chemical Society Reviews. 54, 20, p. 9145-9160 16 p.Research output: Contribution to journal › Review article › peer-review
Open Access -
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-review
File10 Link opens in a new tab Citations (SciVal)151 Downloads (Pure) -
Glossary of terms used in physical organic chemistry (IUPAC Recommendations 2021)
Perrin, C. L., Agranat, I., Bagno, A., Braslavsky, S. E., Fernandes, P. A., Gal, J. F., Lloyd-Jones, G. C., Mayr, H., Murdoch, J. R., Nudelman, N. S., Radom, L., Rappoport, Z., Ruasse, M. F., Siehl, H. U., Takeuchi, Y., Tidwell, T. T., Uggerud, E. & Williams, I. H., 23 May 2022, In: Pure and Applied Chemistry. 94, 4, p. 353-534 182 p.Research output: Contribution to journal › Article › peer-review
Open Access49 Link opens in a new tab Citations (SciVal)
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International Union of Pure and Applied Chemistry (External organisation)
Williams, I. (No value)
1 Jan 2026 → 31 Dec 2029Activity: Other contribution to the discipline › Role on a committee, board or panel
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International Union of Pure and Applied Chemistry (External organisation)
Williams, I. (Member)
1 Jan 2022 → 31 Dec 2023Activity: Other contribution to the discipline › Role on a committee, board or panel
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International Union of Pure and Applied Chemistry (External organisation)
Williams, I. (Member)
1 Jan 2024 → 31 Dec 2025Activity: Other contribution to the discipline › Role on a committee, board or panel
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26th IUPAC International Conference on Physical Organic Chemistry
Williams, I. (Speaker)
18 Aug 2024 → 22 Aug 2024Activity: Academic conferences and events (excluding conference publications) › Conference presentation / attendance
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35th Turkish National Chemistry Congress
Williams, I. (Speaker)
9 Sept 2024 → 12 Sept 2024Activity: Academic conferences and events (excluding conference publications) › Conference presentation / attendance