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.
Supervisors
Name of primary supervisor
Dr Felix Plasser
Name of secondary supervisor
Dr Kenny Jolley
Primary supervisor email address:
[Email Address Removed]
Primary supervisor telephone number:
+441509226946
Entry requirements for United Kingdom
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. Pre-existing skills in computer programming or scripting are desirable.
English language requirements
Applicants must meet the minimum English language requirements. Further details are available on the International website.
Applicants must meet the minimum English language requirements. Further details are available on the International website (http://www.lboro.ac.uk/international/applicants/english/).
Find out more about research degree funding
How to apply
All applications should be made online. Under programme name, select Chemistry. Please quote the advertised reference number: SCI23-FP in your application.
See studentship assessment criteria.
To avoid delays in processing your application, please ensure that you submit the minimum supporting documents.
Apply now
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