We have a strong expertise in a variety of theoretical tools applied to the nanoscale for applications ranging from emerging technologies to understanding the living world.

Many scientists working on materials modelling and theory at Imperial, as well as at the other London Universities, participate in the Thomas Young Centre - the London Centre for Theory and Simulation of Materials.


Mike Finnis


Professor, Chair in Materials Theory and Simulation, Department of Materials

Research interest is in exploring the links between electronic structure of materials, the behaviour of their atoms, thermodynamic functions and the evolution of Microstructure.


Nicholas Harrison


Professor, Chair of Computational Materials Science, Department of Chemistry

Research interests lie in the area of quantum mechanical modelling of material properties with the aim of discovering new functional materials.


Andrew Horsfield


Reader in the Theory & Simulation of Materials, Department of Materials

Current research interests cover the dynamics of electrons out of equilibrium, and the thermodynamics of complex interfaces.


Peter Haynes


Professor of Theory & Simulation of Materials, Head of Department, Department of Materials

Research interests focus on the development of new linear-scaling methods forperforming large-scale first-principles quantum-mechanical simulations and their application to materials science, nanotechnology and biological systems.


Arash Mostofi

Assistant Director of the CDT in Theory and Simulation of Materials, and Director of the Thomas Young Centre for Theory and Simulation, Department of Materials

Research is dedicated to the development and application of first-principles modelling tools for the theory and simulation of materials.


Adrian Sutton

Professor, Chairman of CDT in Theory and Simulations of Materials, Department of Physics

Research interests are at the interface between condensed matter physics and materials science. Current work involves theory spanning classical and quantum mechanics, elastic field theory of defects and their interactions in solids, transport of atoms, electrons and heat in solids,  hermodynamics and statistical mechanics, electronic structure and interatomic forces.


Paul Stavrinou

Reader, Department of Physics

Sophia Yaliraki


Professor of Theoretical Chemistry, Department of Chemistry

Research includes developing new mathematical and computational frameworks that can address the molecular basis (and loss) of biological function at different time and length scales.