PhD Studentship - Computational Design of Tailored Open-shell Conjugated Systems

Application deadline: All year round
Research theme: Computational and Theoretical Chemistry
How to apply: uom.link/pgr-apply

This 3.5 year PhD project is fully funded for home students. Funding will cover tuition fees and provide a tax free stipend set at the UKVI rate (£19,237 per annum). We hope to start the project in July or September 2025. Applications will remain open until the post has been filled.

To be successful, organic electronics devices must be able to replicate and surpass the capabilities of conventional silicon-based electronics. π-conjugated systems offer high conductance and tunability, but their rational design is challenging. This project will establish design rules for tuning the electronic structure, optical and magnetic properties of systems ranging from polycyclic conjugated hydrocarbons (e.g. Nat. Chem. 2024, 16, 755) to porphyrin-based polymers (e.g. JACS, 2024, 146, 3992). We will particularly focus on the interplay between electronic and magnetic degrees of freedom in open-shell systems.

This is a fully computational project involving a combination of state-of-the-art electronic structure calculations, model building (e.g. JACS 2023, 145, 26962), tool development (Chem. Commun. 2024, 60, 960), as well as frequent collaboration with experimentalists (Science 2024, 384, 677; Nature 2023, 623, 977).

Applicants should have, or expect to achieve, a 2.1 or higher MSci, MChem or MPhys degree. We are looking for candidates interested in electronic structure theory, computational modelling, and programming. Enthusiasm for research, creativity, independence, good English language skills (IELTS band 6 or higher) and a commitment to work in highly diverse and multicultural research groups are essential.

The project is based in the newly established Roncevic group and potential applicants are encouraged to contact Dr Roncevic by email to discuss specifics (igor.roncevic@manchester.ac.uk).

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