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Warwick Computational and Theoretical Chemistry

The power of modern computation allows us to decipher the mysteries of how atoms and molecules behave. Theory, simulation and machine learning techniques allow us to harness huge amounts of data collected on chemical, biological and physical systems and build predictive models. Computational chemists apply these models to design new materials, cure human disease and preserve our environment.

We are organising the Computational Molecular Science (CMS) again in Warwick, between 11-13 September 2024! More details and registration HERE.

Scott Habershon

We develop and apply new computer simulation methods with a particular focus on understanding and designing dynamically-functional molecules such as catalysts, photo-activated molecules, and sensors.

Habershon group

Gabriele Sosso

Our group focuses on using molecular simulations of disordered systems and phase transitions, with a particular interest in supercooled liquids, the glass transition, and crystal nucleation and growth.

Sosso group

Bora Karasulu

Our research activities revolve around the atomistic modelling of next-generation energy storage materials, and their first-principles characterisation, with the focus on the all-solid-state batteries and supercapacitors, exploring novel energy materials.

Karasulu group


Livia Bartók-Pártay

Our group uses and develops techniques to sample the potential energy landscape: to predict the ground state structure of different materials, to find thermodynamically important local minima structures and locate phase transitions.

Bartok-Partay group

Phillip Stansfeld

Our group uses multi-scale molecular dynamics simulations to breathe life into protein structures and enable them to engage with their biomolecular environment. We study drug interactions with protein structures, macromolecular complex formation, and model biologically-relevant lipid membrane mixtures.

Stansfeld group

Rebecca Notman

We use molecular dynamics to investigate biomolecular systems important in biomedicine, pharmaceutical science and materials science. A particular focus of our current research is on understanding the barrier and elastic properties of skin and strategies to enhance drug delivery through skin.

Notman group

Reinhard Maurer

Our research focuses on the theory and simulation of molecular reactions on surfaces and in materials. We study the structure, composition, and reactivity of molecules interacting with solid surfaces, using quantum mechanical simulation methods.

Maurer group


CaTCh seminars take place roughly bi-weekly with a range of external and internal speakers.

See Events@Warwick Chemistry for programme and upcoming talks.

No events to show.

Latest CaTCh Publication

WRAP: Warwick Research Archive Portal: Author is "Sosso", "Stansfeld", "Partay", "Notman", "Karasulu", "Maurer", "Habershon" AND Divisions matches any of "Science". Results ordered -Date Deposited.
Bolat, Rustem, Guevara, Jose M., Leinen, Philipp, Knol, Marvin, Arefi, Hadi H., Maiworm, Michael, Findeisen, Rolf, Temirov, Ruslan, Hofmann, Oliver T., Maurer, Reinhard J., Tautz, F. Stefan and Wagner, Christian (2024) Electrostatic potentials of atomic nanostructures at metal surfaces quantified by scanning quantum dot microscopy. Nature Communications, 15 (1). 2259. doi:10.1038/s41467-024-46423-4 ISSN 2041-1723.

See all CaTCh publications