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Temperature-dependent property modelling of pharmaceutical materials

  • 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 PhD project in the area of crystal structure and property prediction, under the supervision of Professor Graeme Day at the University of Southampton.

The project will develop the use of quasi-harmonic (QHA) lattice dynamics in the modelling of pharmaceutical crystal structures. Lattice dynamical methods will be implemented using the accurate energy models used in modern modelling of pharmaceutical crystal structures. We will validate QHA calculations as an efficient approach to assessing the temperature-dependence of the relative stabilities of polymorphs, as well as hypothetical structures in crystal structure prediction. A main objective will be to use the developed modelling methods to understand and predict the strong temperature-dependence of important physical properties of crystals, such as their mechanical properties.

This successful applicant will benefit from the cohort-centred training programme, as well as close interaction with Pfizer scientists, who are funding the studentship. The student will gain experience in a broad range of computational chemistry methods, including molecular and solid state quantum mechanics, force field modelling, crystal structure prediction, lattice dynamics and molecular dynamics.

Further information on the application process can be found at our website: http://www.tmcs.ac.uk. Please ensure that you specify clearly that you are making a project-specific application and give the name of the project in your application.

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.


Static and lattice vibrational energy differences between polymorphs, CrystEngComm, 17, 5154-5165 (2015)

Modelling temperature-dependent properties of polymorphic organic molecular crystals, , Phys. Chem. Chem. Phys., 18, 31132-31143 (2016)

How good is research at University of Southampton in Chemistry?

FTE Category A staff submitted: 44.80

Research output data provided by the Research Excellence Framework (REF)

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