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Computational Scientist, Didcot, Oxfordshire, En ... (No replies)

Leon Petit
3 months ago
Leon Petit 3 months ago
Computational Scientist, Didcot, Oxfordshire, England
This role will support the work of the Collaborative Computational Project for NMR Crystallography (CCP-NC).

CCP-NC supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientists by developing and integrating software across the area of NMR crystallography. This is an emerging field, defined as the combined use of experimental NMR and computation to provide new insight, with atomic resolution, into structure, disorder, and dynamics in the solid state.

The position is initially for 3 years, with possibility of extension to open-ended contract upon successful evaluation of performance. The successful candidate could be hired at band D or at the higher band E, with different responsibilities and salary, depending on the amount of requirements fulfilled and experience demonstrated. Some flexibility about the start date is present.

The main features of the role are:

  • Develop CCP-NC computational efforts towards software and simulation-based support for analysis and understanding of disorder in molecular crystals as probed by solid-state NMR spectroscopy
  • Develop documentation and tutorials for the developed software
  • Interact with the experimental and computational solid-state NMR community as represented by CCP-NC by means of visits to relevant experimental and computational groups
  • Maintain and develop the CCP-NC website / social media to engage with the wider NMR crystallographic community
  • Preparation and delivery of training in NMR crystallographic tools for the solid-state NMR community
  • Contribute to, and where needed, lead on the drafting of scientific papers to disseminate the scientific advances enabled by application of the software and protocols developed.

For informal enquiries about the post, please contact the CCP-NC lead at SCD-STFC, Dr Simone Sturniolo. (Email:

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Ab initio (from electronic structure) calculation of complex processes in materials