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Details of Grant 

EPSRC Reference: EP/M022501/1
Title: Collaborative Computational Project in NMR Crystallography
Principal Investigator: Yates, Dr JR
Other Investigators:
Ashbrook, Professor SEM Brown, Professor S Harris, Professor KDM
Hodgkinson, Dr P
Researcher Co-Investigators:
Project Partners:
Department: Materials
Organisation: University of Oxford
Scheme: Standard Research - NR1
Starts: 06 May 2015 Ends: 05 May 2020 Value (£): 222,264
EPSRC Research Topic Classifications:
Analytical Science Materials Characterisation
EPSRC Industrial Sector Classifications:
Chemicals
Related Grants:
Panel History:
Panel DatePanel NameOutcome
24 Nov 2014 CCP Networking Call Announced
Summary on Grant Application Form
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.

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Further Information:  
Organisation Website: http://www.ox.ac.uk