Imperial College London


Faculty of EngineeringDepartment of Materials

Reader in Theory and Simulation of Materials



+44 (0)20 7594 8154a.mostofi Website




Bessemer B332Royal School of MinesSouth Kensington Campus





Materials lie at the heart of almost every modern technology and our research is dedicated to the application and development of theory and computational simulation tools for solving problems in materials. We develop and use methods at a wide range of length and time-scales, combining analytical theory, quantum mechanical first-principles simulations of interacting electrons and nuclei, atomistic simulations that use simpler models of interatomic bonding, coarse-grained molecular dynamics and Monte Carlo techniques. The state-of-the-art computational tools that are developed in our group are shared with the wider scientific community, either through commercial, academic or general public (open-source) license, to benefit the pursuit and dissemination of knowledge in this field.

Research group website »

Research Staff




Research Student Supervision

Molinari,N, Multi-scale theory and simulation of elastomer seals

Greco,A, Surfaces, interfaces and defects in complex oxides

Khawaja,M, Multi-scale theory and simulation of elastomer seals

Corsetti,F, On the properties of point defects in silicon nanostructures from ab initio calculations

AlSaei,J, Theory and simulation of the dielectric properties of complex oxide thin films

Broadbent,R, A Multi-Scale Model for Deformation of Polymers

Fallon,J, Multiscale Theory and Simulation of Nanoscale Ferroelectric Materials

Andrinopoulos,L, Dispersion Interactions in Linear-Scaling Density-Functional Theory

Shelley,M, Theory and Simulation of Semiconducting Nanowires for Thermoelectric Applications