Ian Williams



Accepting Doctoral Students

1974 …2020

Research output per year

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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


  • Quantum Chemistry
  • Computer simulation
  • Physical organic chemistry
  • Isotope effects
  • Enzyme mechanism

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David Parkin Visiting Professorship (Vicent Moliner)

Williams, I. & Moliner, V.

Project: Research-related funding

ICPOC-20 Korea

Williams, I.

The Royal Society


Project: Research council


Williams, I.

The Royal Society


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. 75-84

    Research output: Contribution to journalArticle

    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 journalArticle

    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 proceedingChapter

    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 journalArticle

    Open Access
  • 1 Citation (Scopus)
    62 Downloads (Pure)


    Computational Analyses of the Molecular Behaviour of Membrane Proteins

    Author: Oakes, V., 3 Apr 2019

    Supervisor: Domene, C. (Supervisor) & Williams, I. (Supervisor)

    Student thesis: Doctoral ThesisPhD


    Computational Modelling of Glycosidase Mechanisms: Structural and Mechanistic aspects

    Author: Soliman, M., 1 Aug 2009

    Supervisor: Williams, I. (Supervisor)

    Student thesis: Doctoral ThesisPhD