Postdoctoral Research Associate

The Role and Department

A World Top 100 department, the Department of Chemistry at Durham is one of the very best in the UK, with an outstanding reputation for excellence in research, teaching and employability of our students. We are an active and vibrant department, with a strong cohort of early career academics and future leaders. We hold an Athena Swan Silver Award, recognising our commitment to gender equality. Our undergraduate programmes are ranked fourth in the Complete University Guide 2025. At postgraduate level, our students come from all over the world to carry out research.

Our research is focussed around three interdisciplinary grand challenge themes: Chemistry for Sustainability; Chemistry for Health; and Chemistry for Change. Within these themes, we have prioritised eight core Research Focus Areas: Synthesis, Catalysis and Process; Sustainable and Resilient (Bio) Chemistry; Materials Discovery; Theory, Computational and Data-Led Chemistry, Soft Matter, Polymers and Interfaces; Chemical Photonics, Spectroscopy and Sensors; Drugs and Medicinal Chemistry; and Agritech and Aquaculture.

There is a strong culture of collaboration within the department and with other departments, institutes, and centres within the University, including the Institute for Data Science, the Biophysical Sciences Institute, the Durham Energy Institute, the Joint Quantum Centre (Durham and Newcastle Universities) and centres in Sustainable Chemistry, X-ray methods and Soft Matter. We have strong links with many Universities, Research Centres and Companies in the UK and overseas.

The Role

Applications are invited for a Postdoctoral Research Associate in Computational Chemistry to work with Professor Paul Hodgkinson in the Department of Chemistry at Durham University, and in collaboration with Professor Stewart Clark in the Department of Physics.

The position is to commence in April 2025. It is a fixed-term post for 12 months.

The project involves mainly computational work to exploit GPUs using directive-based accelerator offloading in the CASTEP code. CASTEP is a leading software package for calculating the properties of materials from first principles using density functional theory. It enables the simulation of a wide range of material properties, including energetics, atomic-level structures, vibrational characteristics, and electronic responses. Notably, CASTEP offers extensive spectroscopic features that directly correlate with experimental techniques, such as NMR spectroscopy. A Sternheimer solver underpins the calculation of a variety of NMR properties a nd responses and its performance characteristics is the limiting factor in studying various spectroscopic phenomena, such as NMR chemical shifts. Offloading this to GPUs is the core work to be carried out by the PDRA.

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