Department: Molecular Sciences Research Hub
Institution: Imperial College London

Research summary

My research uses computational materials chemistry, machine learning, and data science to design new materials for pressing technological problems, including renewable energy generation (photovoltaics & thermoelectrics) and energy storage. My group have developed novel computational tools to tackle these goals, including an efficient formalism for calculating electronic transport in semiconductors ( and the high-throughput workflow software atomate2 (


photovoltaics, thermoelectrics, batteries, transport, electronic structure, phonons, density functional theory, GW, Boltzmann transport, workflows, high-throughput, machine learning, materials informatics