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.

https://jobs.soton.ac.uk/Vacancy.aspx?ref=1035618EB

Application deadline: 22 Aug, 2018.

We are seeking a 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 local lattice energy minima corresponding to low energy crystal structures to form a global picture of the polymorph energy landscape. The project will develop and apply 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.