Multiple PhD positions are available in the area of crystal structure prediction of organic molecule, working in the Computational Materials Discovery group led by Graeme Day at the University of Southampton. The successful applicants will work in a friendly and dynamic research group at the forefront of developing methods and applications of crystal structure prediction.

Four fully funded projects (covering fees + maintenance grant) are available. The fees component is funded at the level of a UK or EU student. International (non-UK/EU) students will need to have additional funding to cover the higher rate of international fees.

The projects are in the following areas:

• Developing NMR crystallography applications of crystal structure prediction (a collaboration with Prof. Lyndon Emsley, EPFL). Funded for 4 years, partly through a teaching assistantship.
• Towards predicting and tailoring the properties of energetic materials: applying structure and property prediction methods to screen molecules for their impact sensitivity (a collaboration with Prof. Carole Morrison, Edinburgh, funded by the Air Force Office for Scientific Research). Funded for 3.5 years.
• Applying the Generalised Convex Hull for identificaiton of synthesisable crystal structures. Applying machine learning approaches to explore predicted crystal structure landscapes to identify those structures that can be stabilised by tuning of experimental conditions (a collaboration with Prof. Michele Ceriotti, EPFL, funded throught he Leverhulme Research Centre for Functional Materials Design). Funded for 3.5 years.
• Predicting synthesisable polymorphs of pharmaceutical molecules (funded through an industrial CASE award with Johnson Matthey). Applying Monte Carlo and unsupervised learning methods to explore the stability of predicted crystal structures. Funded for 4 years.

Applicants do not need to have previous experience with crystal structure prediction, but should have a good degree (equivalent to a UK first or upper second class) in chemistry, materials science or a related discipline, and an aptitude for research. Experience with computational chemistry and/or programming is an advantage. Applicants should thrive in a collaborative environment and expect to work closely with other computational chemists in the research group, as well as collaborators in both computational and lab-based environments.

See https://sites.google.com/view/daygroup/opportunities and email Graeme Day ([email protected]) for more details and informal enquiries.

Formal applications are made through:
https://www.southampton.ac.uk/courses/how-to-apply/postgraduate-applications.page
(Specify “PhD Chemistry (Full time)” as the programme. Please enter Graeme Day and the project under the Topic or Field of Research. Explain your interest in the topic in your statement.)