Collaborative Computational Project in NMR Crystallography

Solid-state nuclear magnetic resonance (NMR) is capable of providing extremely detailed insights into the structure and dynamics of a wide range of materials - from organic systems, such as pharmaceutical compounds and supramolecular arrays, to inorganic materials for next-generation batteries and safe storage of nuclear waste. Such information is crucial for harnessing the properties of increasingly complex new materials, and to address major challenges across the physical sciences. However, the true potential of this experimental technique is only realized through combination with advanced computational methods. In particular, first-principles electronic structure predictions of key NMR interactions, such as chemical shifts, allow experimental measurements to be directly linked to structure. In tackling challenging problems, the developing field of NMR crystallography benefits from close interaction with other experimental techniques, typically powder X-ray diffraction, and computational approaches, particularly crystal structure prediction. The Collaborative Computational Project for NMR Crystallography supports this multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientists, who work both within academia and industry. We develop overarching software tools enabling a largely experimentally focused community to exploit advanced computational techniques.

As detailed in the Pathways to Impact, we will use both our networking and industrial placement programme to develop and showcase effective use of CCP-NC tools and NMR crystallography techniques more widely, in both academia and industry. Most of the major companies for whom the solid state is critical, such as the pharmaceutical industry, or developers of catalysts (such as Johnson Matthey) have existing experience of solid-state NMR and will be able to benefit directly from a CCP-NC-supported researcher being seconded to the company. In other cases we will use our networking activities, in particular joint meetings with cognate disciplines, to widen exposure to the potential benefits of NMR crystallography. This will be backed up by showcasing different applications of NMR crystallography and CCP-NC tools through our website and social media.

A direct economic impact of this research is the potential for commercialisation of the outputs, particularly related to the developments in the CASTEP software. Dassault Systèmes / Biovia (www.3dsbiovia.com) provide a commercially supported version of CASTEP to industrial users, which is licensed from the UK-based CASTEP Developers Group (in addition to a global no-cost licence for academic users). Sales of the NMR-CASTEP program have now exceeded $3.5M, including to many international companies in the pharmaceutical and catalysis sectors.

An important aspect of the project is the training of post-graduate students and PDRAs, some of whom will go on to use these skills in industry (previous students and PDRAs with the Investigators are carrying out NMR work at companies such as GSK, Johnson Matthey and JEOL). The interdisciplinary nature of NMR crystallography, bringing together experimental techniques such as solid-state NMR and X-ray diffraction, and computational methods, means that these researchers will be well-placed to meet the challenges of developing new materials for a wide range of applications, e.g. energy storage, fuel cells and batteries, nuclear waste disposal, catalysts, and novel bioactive materials.