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Chemical control of vibronic coupling for optical materials

Project Description

Vibronic coupling is the connection between molecular vibrations and the electronic states, and has a pervasive influence throughout chemistry, for instance in photosynthesis, catalysis, magnetism and even organic chemistry. However, until recently, it was impossible to know which vibrations were most important, and we had no control over the effect. In recent work (Nature, 2017, 548, 439) our group has developed a preliminary method for calculating the vibronic coupling, allowing us to identify specific vibrations that lead to loss of memory in a single-molecule magnet. Others subsequently showed that disrupting these vibrations improves performance (Science, 2018, 362, 1400): these exciting results suggest that chemical control of vibronic coupling is possible.

This studentship is jointly funded by the Royal Society and the Department of Chemistry, and seeks to develop new computational approaches to understand how vibronic interactions can be controlled with chemistry. The successful candidate will join the multidisciplinary Chilton group at The University of Manchester in the UK, and tackle the elementary questions of: how can molecular vibronic coupling be controlled and how can it be exploited?

The project will start by looking at vibronic coupling in luminescent metal complexes and fluorescent organic complexes, and move on to designing prototype molecules with improved performance. The successful candidate will: (i) learn density-functional theory (DFT) methods and how to determine the molecular structures and vibrational modes of metal complexes, (ii) learn complete active space self-consistent field spin-orbit (CASSCF-SO) methods and calculate vibronic coupling of the vibrational modes, (iii) analyse the effect of classes of vibrational modes on the magnetic and electronic properties, and (iv) design new molecules with tailored vibronic coupling.

Academic background of candidates:
Candidates should have, or be expect to obtain, a first class or upper-second class Masters-equivalent degree, specialising in Chemistry. Experience of computational chemistry, especially in wavefunction-based methods, would be advantageous, although training will be provided. You should be capable of working under your own initiative and working within a small research team, so excellent communication and organisational skills are also required. Please submit a cover letter and CV with your application. The cover letter should describe your research interests and motivation for the proposed project in a short paragraph.

Contact for further Information:
Dr Nicholas Chilton,

Funding Notes

This is a 4 year PhD programme jointly funded by the Royal Society and the Department of Chemistry. The studentship covers tuition fees and stipend (£15,009 in 2019-20)

Open to UK/EU applicants only due to funding restrictions.

We expect the programme to start in September 2020


• C. A. P. Goodwin, F. Ortu, D. Reta, N. F. Chilton and D. P. Mills, Nature, 2017, 548, 439–442.
• P. Evans, D. Reta, G. F. S. Whitehead, N. F. Chilton and D. P. Mills, ChemRxiv, 2019, preprint, link:

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