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Research Fellow in Computational Polymorph Landscape Analysis

University of Southampton - Computational Systems Chemistry

Location: Southampton
Salary: £29,799 to £32,548
Hours: Full Time
Contract Type: Fixed-Term/Contract
Placed On: 19th July 2018
Closes: 22nd August 2018
Job Ref: 1035618EB

A Research Fellow position is available for an enthusiastic and highly motivated computational chemist to join Professor Graeme Day’s research group in the School of Chemistry at the University of Southampton. You will join a research team developing methods and applications of crystal structure prediction. This research position is a collaboration with Professor Dave Woods in the Southampton Statistical Sciences Research Institute and Professor Simon Coles in the National Crystallography Service, and is funded by an EPSRC feasibility study grant: Active Learning for Computational Polymorph Landscape Analysis.

We are seeking a Postdoctoral Researcher with experience in computational chemistry methods, their application to crystal structure modelling, and who ideally has experience with crystal structure prediction. You will join a research project whose aim is to develop automated methods for characterising the energy landscapes of molecular crystals, building on existing crystal structure prediction methods for locating local lattice energy minima. The objectives are to assess the connectivity and evaluate energy barriers between low energy crystal structures to form a global picture of the polymorph energy landscape, using advanced statistical methods to guide computational sampling of the energy landscape. The results will be used to assess the likelihood of polymorphism in pharmaceutical compounds.

You will work closely with a dedicated PDRA in Mathematical Sciences who will develop sampling approaches to efficiently explore the energy landscape. The project is suited to candidates with a desire and proven experience in collaborative work.

Applications are invited from candidates having, or about to obtain a PhD in chemistry, physics, or a related area, with a solid grounding in computational chemistry. You are expected to have an excellent work ethic and commitment to achieve the project aims, as well as excellent organisational skills in order to manage the research project on a day to day basis. You will also have opportunities to develop your supervision, writing, and communication skills. Duties will also include assisting in the training and supervision of undergraduate project students.

You will be based in the computational systems chemistry sector in the School of Chemistry at the University of Southampton. Chemistry at Southampton has a national and international reputation for excellence. The university hosts excellent high performance computing facilities ( and the project will also make use of national computing resources.

The position is available for 12 months on a full-time basis, from 1 October 2018. The starting salary will be in the range £29,799 - £32,548 per annum. Candidates must be able to demonstrate their eligibility to work in the UK in accordance with the Immigration, Asylum and Nationality Act 2006. Where relevant this may include entry clearance or continued leave to remain under the Points Based Immigration Scheme. At the University of Southampton, we value diversity and equality.

Application procedure:

You should submit your completed online application form at The application deadline will be midnight on the closing date stated above. If you need any assistance, please call Elsa Samwell (Recruitment Team) on +44 (0) 23 8059 2507. Please quote reference 1035618EB on all correspondence.

Further details:

We aim to be an equal opportunities employer and welcome applications from all sections of the community. Please note that applications from agencies will not be accepted unless indicated in the job advert.

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