Theoretical Chemistry: Machine Learning and Electronic Structure Theory of Organic Radicals
Institute: University College London
Supervisor: Tim Hele
Closing date: 6 February 2026
Interview date: Provisionally Tuesday 17th February
Start date: October 2026
The UCL Chemistry Department is offering a fully funded 4-year studentship to a highly motivated candidate to start in October 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. Last 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 applicant 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.
There are many opportunities for collaboration within UCL and with external collaborators, including synthetic groups creating interesting molecules and photophysicists investigating their unusual properties.
Applicants should have, or be expecting to achieve, a first or upper second-class Honours degree or equivalent in chemistry, physics or a related discipline.
The essential criteria for this position are:
1. A good academic track record: have, or be predicted to have, a 2:1 or first class degree or equivalent in Chemistry, Physics, Mathematics or a related discipline
2. Eligible for Home UK funding (see below)
3. An interest in computational or theoretical chemistry
4. Ability to write and run computer code or a willingness to learn
5. Ability to undertake scientific research to a high standard
6. Ability to communicate the results of their research clearly
7. Ability to work well as part of a collaborative team
The desirable criteria for this position are:
1. An excellent academic track record: predicted to achieve, or have achieved a first class result or equivalent
2. Pre-existing research experience in computational chemistry (such as a Master’s project or summer studentship)
3. Ability to write, run and correct Python code
4. Knowledge of electronic structure theory and/or machine learning, evidenced by research experience
Interested candidates should initially contact the supervisor, Dr Tim Hele (t.hele@ucl.ac.uk), with a degree transcript, a motivation letter/email expressing interest in these projects, and stating whether or not they are eligible for UK home fees. Informal inquiries are encouraged. Please note that a suitable applicant will be required to complete MS Form entitled Application for Research: degree Chemistry programme. In addition, it is essential that suitable applicants complete an electronic application form at http://www.ucl.ac.uk/prospective-students/graduate/apply (please select Research degree: Chemistry programme) prior to the application deadline and advise their referees to submit their references as soon as they possibly can. Candidates should make clear in their application which of the essential and desirable criteria they meet and how. All shortlisted applicants will be invited for an interview no more than 4 weeks after the application deadline. Any admissions queries should be directed to Fahmida Yasmin or Dr Jadranka Butorac at doctoral.chem@ucl.ac.uk.
Funding Notes
Applications are welcome from UK nationals, EU students with settled/pre-settled status and students with indefinite leave to remain or enter. Please note that the studentship only covers home fees. The updated rules for eligibility for home fees for next year are available at View Website.