Computational Modelling of Advanced Functional Materials (Ref: CM/FP-SF1/2026)

Molecular materials have the promise of revolutionising electronics by providing low-cost and sustainable alternatives to silicon-based devices. Within this project you will study molecular materials and, specifically, how molecules interact with light providing the basis for new light sources, solar cells and sensors. Computations will be performed on newest generation materials being synthesised by collaborators at the University of Cambridge, University of Vienna and Loughborough University.

The specific project can be tailored to your interest out of Dr Plasser's research portfolio. Your work may encompass luminescence of doublet emitters, singlet fission for next generation solar cells, battery anodes based on macrocyclic molecules or luminescent anion sensors made from lanthanide complexes.

During this project you will join Dr Plasser’s group at Loughborough to perform cutting edge research in computational chemistry, joint with experimental collaborators. You will learn how to run a variety of quantum chemistry computations and how to interpret the results in terms of relevant materials properties. You will learn how to deal with large amounts of data, to automate the required tasks using scripting languages and will have the chance to acquire more sophisticated computer programming skills. You will learn how to communicate the results with colleagues working in experiment and theory via posters, oral presentations, and scientific publications.

At the end of this project, you will be able to carry out analogous work independently in industry or academia. In addition, you will have a firm background in IT skills and data analysis.

Name of primary supervisor/CDT lead:
Felix Plasser f.plasser@lboro.ac.uk

Entry requirements:
Applicants should have, or expect to achieve, at least a 2:1 Honours degree (or equivalent) in chemistry, physics or a related subject. A relevant Master’s degree and/or experience in computational chemistry will be an advantage.

English language requirements:
Applicants must meet the minimum English language requirements. Further details are available on the International website (http://www.lboro.ac.uk/international/applicants/english/).

Bench fees required: No

Closing date of advert: 30th April 2027

Start date: October 2026, February 2027, July 2027

Full-time/part-time availability: Full-time 3 years, Part-time 6 years

Fee band: 2025/26 Band RB (UK £5,006, International £28,600)

How to apply:
All applications should be made online. Under programme name, select Chemistry. Please quote the advertised reference number: CM/FP-SF1/2026 in your application. To avoid delays in processing your application, please ensure that you submit a CV and the minimum supporting documents.

The following selection criteria will be used by academic schools to help them make a decision on your application. Please note that this criteria is used for both funded and self-funded projects.

Please note, applications for this project are considered on an ongoing basis once submitted and the project may be withdrawn prior to the application deadline, if a suitable candidate is chosen for the project.

Project search terms:
computational chemistry

Email Address Sci:
sci-pgr@lboro.ac.uk