Two 4-year PhDs in Machine Learning and Electronic Structure Theory, University College London, UK (Deadline: 14.11.2025)

UCL Chemistry Department is offering two fully funded 4-year studentships to highly motivated candidates to start in September 2026. The student will carry out his/her doctoral research at UCL.

Organic molecules with unpaired electrons have recently shown huge promise in highly efficient Organic Light-Emitting Diodes (OLEDs) and as molecular qubits. However, accurately and quickly computing their electronic structure is extremely challenging due to their unpaired spins and the large size of these molecules. Earlier this year the Hele group published the first demonstration of machine learning from the excited states of radicals in Chemical Science. This exciting proof-of-concept breakthrough paves the way for highly efficient radical excited state calculation which the successful applicants to this position can pursue. There are many possible avenues of research, including:

Fast, accurate and spin-pure computation for polyradical systems, where there is more than one unpaired electron.
Using machine learning to simulate radicals with heteroatoms such as oxygen, sulphur, CF3 groups and modelling alkyl chains.
Using optimal transport theory to optimize computation of radical excited state spectra.