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Unravelling the electronic structure properties of functional molecular materials

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  • Full or part time
    Dr F Plasser
    Dr Pooja Panchmatia
  • Application Deadline
    No more applications being accepted
  • Competition Funded PhD Project (Students Worldwide)
    Competition Funded PhD Project (Students Worldwide)

Project Description

Functional molecular materials play an important role in modern science, and computer simulations are an indispensable component for studying them. However, the computations have become so complicated that it is often challenging to make full sense of the results. To overcome this problem, a versatile computational analysis toolkit has been developed by Dr Plasser and co-workers, and it is the goal of this project to apply and further develop these tools. The student working on this project will apply modern quantum chemistry methods to various molecules, will develop his/her computer programming skills and work in an interdisciplinary setting with inputs from chemistry, physics and computer science.

Loughborough University is a top-ten rated university in England for research intensity (REF2014). In choosing Loughborough for your research, you’ll work alongside academics who are leaders in their field. You will benefit from comprehensive support and guidance from our Doctoral College, including tailored careers advice, to help you succeed in your research and future career.

Find out more:
For further information on the Department of Chemistry see:

Full Project Detail

Functional molecular materials exhibit a wide range of interesting phenomena starting from the conversion of light into charge carriers and emission of light, to more specific cases such as two-photon absorption and thermally activated delayed fluorescence, and a variety of these processes will be studied. Firstly, the excited electronic wavefunctions of conducting polymers will be studied. The main point of interest, here, is that the wavefunctions can be understood in terms of correlation effects between the electron and hole quasiparticles. In a second step similar methodology will be applied to graphene building blocks to learn how nondynamic correlation effects arise in these systems. Other systems to be studied are push-pull functionalised molecules and transition metal complexes.

Find out more

Find more about the newly established group of Dr F Plasser at:

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. Pre-existing skills in computer programming or scripting are desirable.

How to apply

All applications should be made online at Under programme name, select Chemistry.

Please quote reference number: FP/CM/2019.

Funding Notes

This studentship will be awarded on a competitive basis to applicants who have applied to this project and/or any of the advertised projects prioritised for funding by the School of Science.

The 3-year studentship provides a tax-free stipend of £14,777 (2018 rate) per annum (in line with the standard research council rates) for the duration of the studentship plus tuition fees at the UK/EU rate. International (non-EU) students may apply however the total value of the studentship will be used towards the cost of the International tuition fee in the first instance.

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