Projects
Projects: Projects for Investigator |
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| Reference Number | EP/M022501/1 | |
| Title | Collaborative Computational Project in NMR Crystallography | |
| Status | Completed | |
| Energy Categories | Nuclear Fission and Fusion(Nuclear Fission, Nuclear supporting technologies) 5%; Not Energy Related 90%; Other Power and Storage Technologies(Energy storage) 5%; |
|
| Research Types | Basic and strategic applied research 100% | |
| Science and Technology Fields | PHYSICAL SCIENCES AND MATHEMATICS (Chemistry) 30%; PHYSICAL SCIENCES AND MATHEMATICS (Physics) 40%; PHYSICAL SCIENCES AND MATHEMATICS (Metallurgy and Materials) 30%; |
|
| UKERC Cross Cutting Characterisation | Not Cross-cutting 100% | |
| Principal Investigator |
Dr JR Yates No email address given Materials University of Oxford |
|
| Award Type | Standard | |
| Funding Source | EPSRC | |
| Start Date | 06 May 2015 | |
| End Date | 05 May 2020 | |
| Duration | 60 months | |
| Total Grant Value | £222,264 | |
| Industrial Sectors | Chemicals | |
| Region | South East | |
| Programme | NC : Infrastructure, NC : Physical Sciences | |
| Investigators | Principal Investigator | Dr JR Yates , Materials, University of Oxford (99.996%) |
| Other Investigator | Professor SEM Ashbrook , Chemistry, University of St Andrews (0.001%) Professor KDM Harris , Chemistry, Cardiff University (0.001%) Professor SP Brown , Physics, University of Warwick (0.001%) Dr P Hodgkinson , Chemistry, Durham University (0.001%) |
|
| Web Site | ||
| Objectives | ||
| Abstract | 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. | |
| Publications | (none) |
|
| Final Report | (none) |
|
| Added to Database | 04/02/15 | |
