Warwick Computational and Theoretical Chemistry
Modelling and simulation of molecules and materials informs innovation in health, sustainable energy and the environment by advancing scientific theory and predictive capabilities.
Scott Habershon - Group Lead
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.
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.
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.
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.
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.
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.
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.
Seminars
CaTCh seminars take place roughly bi-weekly with a range of external and internal speakers.
See Events@Warwick Chemistry for programme and upcoming talks.
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