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From light to heavy: making predictions of solid-state NMR parameters truly multi-nuclear

  • Full or part time
  • Application Deadline
    Applications accepted all year round
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description

TMCS is an EPSRC Centre for Doctoral Training operated by the Universities of Oxford, Bristol and Southampton.
In year one you will be based in Oxford with a cohort of around 12–15 other TMCS students, and will receive in-depth training in fundamental theory, software development, and chemical applications, delivered by academics from all three Universities. Successful completion of the year-one program leads to the award of an Oxford MSc, and progression to the 3-year DPhil project detailed below.
The ability to predict from first-principles NMR parameters for solid-state systems has had a significant impact on the solid-state NMR community (see Chemical Reviews 112 (11), 5733-5779 (2012). Such calculation are often an integral part of any experimental solid-state NMR study. However, a major limitation is the poor description of compounds containing heavier elements (say > Te). This applies not just to the heavy atom itself, but to any light atoms (H, C) directly bonded to the heavier atom (the so called ‘heavy atom - light atom effect)

The reason for this is a neglect of relativistic effects which become important for increasing Z. While scalar relativistic effects are sufficient in some situations (e.g. Journal of chemical physics 140 (23), 234106 (2014), a full treatment including spin-orbit coupling is essential to predict phenomena such as the heavy atom - light atom effect. We have recently extended the CASTEP code to include spin-orbit coupling in the calculation of ground state properties. The aim of this project will be to apply this functionality to the calculation of NMR properties in solids - enabling the accurate prediction of NMR parameters across the periodic table. This will involve the development of new theoretical equations and their implementation into a parallel electronic structure code (CASTEP). Applications of the new methodology will be extensive - and include areas such as catalysis, geominerals and pharmaceuticals, with collaborations in both academia and industry.

Funding Notes

Funding will be subject to normal EPSRC rules. UK and EU students will be eligible for full-fee studentships. In addition, UK students will be eligible for an annual stipend at or above £14,296 each year.

Applicants would typically be expected to have a first class degree (or overseas equivalent) in chemistry or a closely related discipline. TMCS is committed to promoting equal opportunities in science, and we particularly welcome applications from women. Applications should be made as soon as possible, but will be considered throughout the year until the programme is full. Deadlines for upcoming recruitment rounds and further information on the application process can be found at our website: View Website

Please ensure that you specify clearly that you are making a project-specific application and give the name of the project in your application

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