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.
- Inverse design of crystals with predetermined properties
- Solid-state thermodynamics and transformations
- Ion, electron, and phonon transport in semiconductors
- Crystal engineering for clean energy technologies
- Non-radiative losses in solar cells
- Electrochemical energy storage and fuel production
- Metal halide perovskites (e.g. CH3NH3PbI3, Cs3Bi2Br9)
- Multi-component chalcogenides (e.g. Cu2ZnSnS4, CuBiS2)
- Metal-organic frameworks (e.g. Fe2(DSBDC), Cu3(HHTP)2)
If you are interested in collaborating or joining the group, please get in touch by e-mail.