PhD Position in Crystal Structure Prediction of Imperfectly Ordered Materials
University of Southampton School of Chemistry
United Kingdom

PhD Studentship - Crystal structure prediction of imperfectly ordered materials

Computational Systems Chemistry

Location:  Highfield Campus
Closing Date:  Wednesday 31 August 2022
Reference:  1735922EB

Supervisory Team:    Prof. Graeme Day

Project description

A fully funded PhD studentship is available in the area of computational materials discovery, as part of a prestigious international Synergy grant funded by the European Research Council. The project, ‘Autonomous Discovery of Advanced Materials’, aims to revolutionise the way that new materials are discovered by combining computational simulations, robotics and materials synthesis.  

Within this studentship, you will develop computational methods that can guide the discovery of new materials. Computational methods are developing rapidly in this area, with the use of crystal structure prediction to assess molecules for their likely crystal packing and resulting materials properties. Current methods that are used to predict the structures of molecular crystals almost exclusively model perfect crystals, while real materials contain defects, impurities and disorder. This project will develop methods for predicting imperfections, as well as amorphous structures and mixed crystals (where two molecules make up a crystal structure with sites within the structure randomly occupied by either molecule). Results of the calculations will be used to inform experiments and help understand the role of imperfections on relevant materials properties. 

The project is based in the computational materials discovery research group led by Prof. Graeme Day ( in the School of Chemistry at the University of Southampton, who have pioneered the use of CSP for the discovery of functional molecular materials. You will be part of a multi-disciplinary team which includes collaborators at the University of Liverpool and Rostock University. Through these collaborations, you will interact with other computational chemists, synthetic chemists and engineers developing the use of robots in the materials chemistry laboratory.

Applicants should hold, or expect to obtain, a good degree (equivalent to a UK first or upper second class) in chemistry, materials science or a related discipline. We are looking for candidates with an enthusiasm for research, multidisciplinary collaboration and tackling challenging problems through teamwork. You do not need to have experience with crystal structure prediction methods. Experience with computational chemistry and programming would be an advantage, as well as excellent presentation skills. 

If you wish to discuss any details of the project informally, please contact Graeme Day, Email:

Entry Requirements

A very good undergraduate degree (at least a UK 2:1 honours degree, or its international equivalent).

Closing date: applications should be received no later than 31 August 2022 for standard admissions, but later applications may be considered depending on the funds remaining in place.

Funding: For UK students, Tuition Fees and a stipend of £15,609 tax-free per annum for up to 3.5 years. 

How To Apply

Applications should be made online. Select programme type (Research), 2022/23, Faculty of Physical Sciences and Engineering, next page select “PhD  Chemistry (Full time)”. In Section 2 of the application form you should insert the name of the supervisor Graeme Day 

Applications should include: 

Research Proposal

Curriculum Vitae

Two reference letters

Degree Transcripts to date

Apply online:

For further information please contact: 

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