EPSRC logo

Details of Grant 

EPSRC Reference: EP/J010510/1
Title: Collaborative Computer Project: NMR Crystallography
Principal Investigator: Yates, Professor JR
Other Investigators:
Pickard, Professor CJ Ashbrook, Professor SEM Hodgkinson, Professor P
Brown, Professor SP
Researcher Co-Investigators:
Project Partners:
Department: Materials
Organisation: University of Oxford
Scheme: Standard Research
Starts: 01 October 2011 Ends: 31 December 2015 Value (£): 489,170
EPSRC Research Topic Classifications:
High Performance Computing Materials Characterisation
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:
Panel DatePanel NameOutcome
23 Aug 2011 Collaborative Computational Projects Announced
Summary on Grant Application Form
Numerous high impact societal issues require the intelligent design of novel materials, e.g. for next generation power sources, high-efficiency ecological materials and materials with optimal degradation/ recycling characteristics. Understanding atomic-level structure and dynamics is key to harnessing the properties of increasingly complex new materials, and this represents one of the major challenges across the physical sciences in the early 21st Century.

Solid-State Nuclear Magnetic Resonance (SSNMR) spectroscopy provides extremely detailed insights into ordered and disordered materials at the sub-nanometre scale. Recent exciting advances have allowed an evolution from empirical interpretations of measured parameters to a deeper understanding of materials structure and properties by merging experimental and in silico approaches. This has lead to the emerging field of "NMR crystallography", which we define here 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 Collaborative Computer Project for NMR Crystallography will support a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientist by developing and integrating software across these area. 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. Through a flagship project the scope will be increased to cover paramagnetic systems, addressing materials for Li-ion batteries and catalysis. CCP-NC will leverage the RCUK investment in solid-state NMR infrastructure, and ensure that the UK remains at the forefront of this emerging discipline.
Key Findings
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Potential use in non-academic contexts
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Description This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Date Materialised
Sectors submitted by the Researcher
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Project URL:  
Further Information:  
Organisation Website: http://www.ox.ac.uk