Projects per year
Personal profile
Research interests
Application of computational methods to problems in physical organic chemistry, especially the interpretation of kinetic isotope effects for reactions in solution and catalyzed by enzymes.
Willing to supervise doctoral students
Isotope effect calculations in the supramolecular age
Teaching interests
Computational chemistry
Physical organic chemistry
Keywords
- Quantum Chemistry
- Computer simulation
- Physical organic chemistry
- Isotope effects
- Enzyme mechanism
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Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Projects
David Parkin Visiting Professorship (Vicent Moliner)
Williams, I. & Moliner, V.
Project: Research-related funding
A COMPUTATIONAL FRAMEWORK FOR INTERPRETATION OF KINETIC ISOT OPE EFFECTS FOR ORGANIC REACTIONS IN SOLUTION
Engineering and Physical Sciences Research Council
1/12/06 → 30/11/09
Project: Research council
A COMPUTATIONAL MODEL FOR SIALIDASE AND SIALYTRANSFERASE MEC HANISM
Biotechnology and Biological Sciences Research Council
1/04/05 → 31/03/08
Project: Research council
Research Output
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. 75-84Research output: Contribution to journal › Article
1
Citation
(Scopus)
1
Downloads
(Pure)
Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects
Roca, M., Upfold, C. M. & Williams, I., 3 Jul 2020, (Acceptance date) In : Physical Chemistry Chemical Physics .Research output: Contribution to journal › Article
Influence of Dielectric Environment upon Isotope Effects on Glycoside Heterolysis: Computational Evaluation and Atomic Hessian Analysis
Świderek, K., Porter, A. J., Upfold, C. M. & Williams, I. H., 22 Jan 2020, In : Journal of the American Chemical Society. 142, 3, p. 1556-1563 8 p.Research output: Contribution to journal › Article
Open Access
The transition state and cognate concepts
Tuñón, I. & Williams, I. H., 2019, Advances in Physical Organic Chemistry. Williams, I. H. & Williams, N. H. (eds.). Elsevier Academic Press Inc, Vol. 53. p. 29-68 40 p. (Advances in Physical Organic Chemistry; vol. 53).Research output: Chapter in Book/Report/Conference proceeding › Chapter
File
1
Citation
(Scopus)
23
Downloads
(Pure)
Computational Modeling of a Caged Methyl Cation: Structure, Energetics, and Vibrational Analysis
Wilson, P. B. & Williams, I. H., 8 Feb 2018, In : Journal of Physical Chemistry A. 122, 5, p. 1432-1438 7 p.Research output: Contribution to journal › Article
Open Access
File
1
Citation
(Scopus)
62
Downloads
(Pure)
Thesis
Computational Analyses of the Molecular Behaviour of Membrane Proteins
Author: Oakes, V., 3 Apr 2019Supervisor: Domene, C. (Supervisor) & Williams, I. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Computational Modelling of Glycosidase Mechanisms: Structural and Mechanistic aspects
Author: Soliman, M., 1 Aug 2009Supervisor: Williams, I. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Towards Isotope Effect Calculations in the Supramolecular Age: Drawing Conclusions from Model systems to Develop our Understanding of Large-Scale Interactions
Author: Wilson, P., 12 Dec 2017Supervisor: Williams, I. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File