Collaborative Computational Project in NMR Crystallography

Completed

Nuclear Fission and Fusion(Nuclear Fission, Nuclear supporting technologies)
Not Energy Related
Other Power and Storage Technologies(Energy storage)

Basic and strategic applied research

PHYSICAL SCIENCES AND MATHEMATICS (Chemistry)
PHYSICAL SCIENCES AND MATHEMATICS (Physics)
PHYSICAL SCIENCES AND MATHEMATICS (Metallurgy and Materials)

Not Cross-cutting

Dr JR Yates
Materials
University of Oxford

Standard

EPSRC

06 May 2015

05 May 2020

60 months

£222,264

Chemical measurement

South East

NC : Infrastructure

Dr JR Yates, Materials, University of Oxford

Professor SEM Ashbrook, Chemistry, University of St Andrews
Professor SP Brown, Physics, University of Warwick
Professor KDM Harris, Chemistry, Cardiff University
Dr P Hodgkinson, Chemistry, Durham University

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.

04/02/15