Collaborative Computational Project in NMR Crystallography

Lead Research Organisation: University of Oxford
Department Name: Materials


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, needed 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. These range from first-principles electronic structure predictions of the key NMR interaction tensors through to the simulation of nuclear spin interactions for direct comparison with experimental spectra. In tackling challenging problems, the emerging field of NMR Crystallography also benefits from close interaction with the related methods of powder X-ray diffraction and crystal structure prediction.

The Collaborative Computational Project for NMR Crystallography supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientists, both within academia and industry. We develop overarching software tools enabling a largely experimentally focused community to deploy advanced computational techniques.

Planned Impact

We have identified a number of pathways by which the outputs of the proposed research will impact more widely than the more obvious academic research implications (which is detailed in the "Academic Beneficiaries" section). These additional routes include both economic and educational impact.

A direct impact is to companies who use solid-state NMR in-house for characterisation of solid forms. For example, the pharmaceutical companies such as GSK, AZ, Sanofi-Avensis all have in-house solid-state NMR spectrometers with experienced personnel as does Johnson Matthey in the field of catalysis.

A direct economic impact of this research is the potential for commercialisation of the outputs, particularly related to the developments in the CASTEP software. Accelrys Inc. (see provide a commercially supported version of the CASTEP software to Industrial users which is licensed from the CASTEP Developers Group. Sales of the NMR-CASTEP program have now exceeded $1.8M including many international companies in the pharmaceutical and catalysis sectors.

In the longer term outputs of the project will also have indirect impact on researchers in Materials, Chemical and Life Sciences who use information derived from NMR. These consist of both academics and industrial companies interested in developing new or better materials for a wide range of applications, e.g. for energy storage, fuel cell and battery related materials, for nuclear waste disposal, as catalysts, new bioactive materials.

The integrated NMR Crystallography software can be used for educational purposes. Many universities include courses on molecule/materials modelling at the undergraduate level, and the CCP-NC software enables linking to spectroscopy topics. The project will involve the training of post-graduate students and PDRA some of whom will go on to use these skills in industry (previous students and PDRA with the Investigators are carrying out NMR work at companies such as GSK, Johnson Matthey, and Agilent Technologies)

All of the investigators' institutions already have well established outreach programmes; for example, summer schools for high-school students. The wide areas of application touched by this proposal will feedback into these presentations, and we can use our expertise to further inform and inspire young people in science.


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Bühl M (2016) Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study. in Chemistry (Weinheim an der Bergstrasse, Germany)

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Lejaeghere K (2016) Reproducibility in density functional theory calculations of solids. in Science (New York, N.Y.)

Description eCSE
Amount £80,000 (GBP)
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Department ARCHER Service
Sector Academic/University
Country United Kingdom of Great Britain & Northern Ireland (UK)
Start 01/2016 
End 12/2016
Description CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. The 2014 release included code for non-collinear magnetism, spin-orbit coupling and the calculations NMR spin-spin (J) couplings. 
Type Of Technology Software 
Year Produced 2014 
Impact Widely used in academia and industry. The NMR functionality is widely used in the pharmaceutical industry. 
URL httP://
Title MagresView 
Description MagresView enables the visualisation of the output of the first principles calculation of NMR parameters. It also enables a user to compute euler angles, dipoler couplings. It provides 1-D and 2-D spectral simulations and provides an easy link to spin simulations for more sophisticated experiments. 
Type Of Technology Webtool/Application 
Year Produced 2013 
Impact Used for teaching NMR simulations at graduate level (CDT).