Project details
Functional molecular materials play an important role in modern science with applications in solar energy conversion, lighting, and data processing paving the path for a sustainable future. A major challenge in this endeavour is the design of molecules with appropriate properties. Here, computer simulations are an indispensable tool not only by predicting properties of individual molecules but also by providing general guiding principles for designing new molecules.

It is the goal of this project to study the interactions of molecules with light and, specifically, we will investigate how the spin of the electron, as manifested via singlet and triplet states, affects excitation energies. Here, we will bridge the gap between molecules with particularly small singlet-triplet gaps, used for thermally activated delayed fluorescence, and molecules with particular large singlet-triplet gaps, applicable to singlet fission.

The project is supervised by Dr Felix Plasser and within this post you will become part of his computational chemistry research team at Loughborough University. The research is closely tied with several experimental collaboration partners, e.g., at Cambridge University and Imperial College London, and you will have the chance to interact with these groups.

During the project you will learn how to run a variety of quantum chemistry computations and how to interpret the results in terms of general chemical knowledge. 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.

Loughborough University has an applied research culture. In REF 2021, 94% of the work submitted was judged to be top-rated as world-leading or internationally excellent. We are a community based on mutual support and collaboration. Through our Doctoral College there are continual opportunities for building important research skills and networks among your peers and research academics.

You will need to book the accommodation after you have been accepted.

You can choose to live on campus or off campus in private accommodation.

• Make a booking online after you have been accepted (in this case please let us know your choice when you apply).
• Register when you arrive - its not possible to reserve a room before arriving. You can arrive a few days before and book it