Welcome to the Computational Materials Group


With Arkady Krasheninnikov at Bosphorus Restaurant, Nottingham. January 2023

Focus of our research is on the development of theoretical and computational methods suitable for accurate predictions of materials properties; modelling electrostatic interactions and self-assembly; computer simulations of gas storage, selectivity, separations, and fundamental interactions in porous solids.

We encourage applications from students wishing to study for a PhD degree. If you are interested in computational chemistry, motivated, and have a strong background in chemistry, physics and maths, we hope to hear from you.