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Department of Chemistry


Theoretical Chemistry

The Theory Research Interest Group focuses on the development and application of theoretical and computational chemistry techniques. The group is highly interdisciplinary and collaborative, and is deeply engaged with the multi-department Lennard-Jones Centre for Computational Materials Science.  Our aim is to advance fundamental understanding and computational tools in all areas of molecular science, and soft and condensed matter. Active research projects cover quantum dynamics and electronic structure, statistical mechanics, electrochemistry, machine learning, drug discovery, and energy landscapes from materials science to soft matter  and biophysics.

Common Research Themes

Atmospheric chemistry

Jones (R.)KalbererPyle

Chemoinformatics, small molecule property prediction, and semantics

BenderGlen, Goodman

Data Analytics

Colwell, Glen

Dynamics and thermodynamics of biomolecules and colloids

Clarke (J.), FrenkelVendruscolo, Wales

Interpretation of experimental data

Bender, Clarke (J.), Forse, Glen, Goodman, GreyJefferson, Vendruscolo

Modelling of molecular crystals

Dickens, Frenkel, Jones (W.), Wales

Molecular recognition and drug design

Bender, Glen, Scherman

Protein folding

Clarke (J.), ColwellJackson, Vendruscolo, Wales

Quantum chemistry, DFT, computational surface science and electrochemistry

Alavi, AlthorpeClarke (S.), Cohen, Jenkins, Sprik, ThomWales

Reaction mechanisms

Althorpe, Goodman, Jenkins, Wales

Self-assembling and disordered structures and materials

Clarke (S.), Elliott, Frenkel, Jones (W), TaraskinWalesWright