Research Fellow in Computational Chemistry and Machine Learning

UCL Department of Chemistry

Closing Date 08-Jul-2024

Applications are invited for a Research Fellow to work in the group of Dr Tim Hele in the Department of Chemistry at University College London. The post is funded through an Enhancement Award to Dr Hele’s Royal Society University Research Fellowship Designer lighting: a radical approach to improve organic solar cells and light-emitting diodes. This proposal aims to design molecular emitters for organic light-emitting diodes with emission throughout the visible and infra-red, to model the non-adiabatic dynamics of such systems and to design molecules for singlet fission downconversion. There are further aims of using Machine Learning and AI to accurately and reliably predict the spectra of organic radicals containing a variety of heteroatoms to extend the computational methodology to systems with multiple unpaired electrons such as diradicals, and to simulate the emission mechanism of organic light-emitting diodes. The appointment is available to start immediately and in the first instance runs until 30th September 2025. Subject to funding and funder approval it may be extended to a duration of up to 28 months. Some parts of the role can be undertaken remotely if necessary and the postholder will be required to work onsite at least one day a week. Please note, appointment at Grade 7 is dependent upon having been awarded a PhD; if this is not the case, initial appointment will be at Research Assistant Grade 6B (salary £37,332 to £39,980 per annum) with payment at Grade 7 being backdated to the date of final submission of the PhD thesis. A Job Description and Person Specification can be accessed at the bottom of this page. Please include a publication list and a CV, along with a cover letter outlining why you are interested in the role, and which of the essential and desirable criteria you meet and how. To apply for the vacancy please click on the ‘Apply Now’ button below. Informal enquiries should be addressed to Dr Tim Hele ( Any queries on the application process can be directed to

About you

The successful candidate will have a PhD degree (or be about to be awarded a PhD) in Chemistry, Physics, or similar subject. A knowledge of quantum mechanics and electronic structure theory, as well as using quantum chemical methods for excited state calculations is required, as well as experience with HPC and programming. Experience with python programming, radical electronic structure and non-adiabatic dynamics is desirable. They will be expected to work in a highly multidisciplinary collaborative team and have effective verbal and written communication skills in English.

What we offer

As well as the exciting opportunities this role presents, we also offer some great benefits some of which are below: • 41 Days holiday (27 days annual leave 8 bank holiday and 6 closure days) • Additional 5 days’ annual leave purchase scheme • Defined benefit career average revalued earnings pension scheme (CARE) • Cycle to work scheme and season ticket loan • Immigration loan • Relocation scheme for certain posts • On-Site nursery • On-site gym • Enhanced maternity, paternity and adoption pay • Employee assistance programme: Staff Support Service • Discounted medical insurance Visit to find out more.

Our commitment to Equality, Diversity and Inclusion

As London’s Global University, we know diversity fosters creativity and innovation, and we want our community to represent the diversity of the world’s talent. We are committed to equality of opportunity, to being fair and inclusive, and to being a place where we all belong. We therefore particularly encourage applications from candidates who are likely to be underrepresented in UCL’s workforce. These include people from Black, Asian and ethnic minority backgrounds; disabled people; LGBTQI+ people; and for our Grade 9 and 10 roles, women.

Available documents

Attached documents are available under links. Clicking a document link will initialize its download.