Navigating Chemical Space with Computers

We are an academic research group focused on the design and optimisation of crystals using high-performance computing. Our work on computational materials chemistry combines quantum mechanics with data-driven machine learning and multi-scale modelling approaches. The group is led by Professor Aron Walsh at Imperial College London.

Research Themes

Fundamentals

• Inverse design of crystals with predetermined properties
• Solid-state thermodynamics and transformations
• Ion, electron, and phonon transport in semiconductors

Applications

• Crystal engineering for clean energy technologies
• Non-radiative losses in solar cells
• Electrochemical energy storage and fuel production

Materials

• Metal halide perovskites (e.g. CH₃NH₃PbI₃, Cs₃Bi₂Br₉)
• Multi-component chalcogenides (e.g. Cu₂ZnSnS₄, CuBiS₂)
• Metal-organic frameworks (e.g. Fe₂(DSBDC), Cu₃(HHTP)₂)

Contact

If you are interested in collaborating or joining the group, please get in touch by e-mail.