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Theory & Simulation Research at Warwick

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Biophysical chemistry
Simulations of proteins and cell membranes; Metals in biomolecules
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New simulation methods
Force fields parametrization; Rare event simulations; new electronic structure methods, machine learning-based methods
Habershon, Sosso, Maurer
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Materials modelling
hybrid organic-inorganic materials, layered materials, energy materials
Sosso, Maurer
Wavepackets
Quantum dynamics
Dynamics of quantum nuclei; Exciton and charge transport
Habershon
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Soft Materials
Modelling of liquid crystals, polymers and biomolecules
Notman Sosso
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Chemical Reaction Dynamics in Condensed Matter
heterogeneous catalysis, dynamics at surfaces, coupled electron-nuclear dynamics
Maurer
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Related interdisciplinary initiatives
graduates
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PhD and MSc applications
Career vacancies via jobs.ac.uk