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Expanding the scope of powder X-ray diffraction: Development and application of next-generation methodology for structure determination

This research project is in competition for funding with one or more projects available across the EPSRC Doctoral Training Partnership (DTP). Usually the projects which receive the best applicants will be awarded the funding. Find out more information about the DTP and how to apply.

Application deadline: 31 July 2018 (We reserve the right to close applications early should sufficient applications be received.)

Start date: 1 October 2018


One major theme of the Harris research group is the development and application of new techniques for carrying out structure determination of crystalline materials from powder X-ray diffraction (XRD) data.

These techniques have opened up the opportunity to gain structural understanding (and hence to rationalize properties and function) of materials that are unsuitable for investigation by single-crystal XRD (the most widely-used technique for structure determination). In particular, the "direct-space strategy" (initiated by Harris in 1994) transformed this field, and is now accepted as the standard method for structure determination of organic materials from powder XRD data.

To extend the scope of these techniques beyond the current state-of-the-art, it is essential to explore new and more powerful strategies in this field.

Recently, we initiated a new strategy (see ref. 1 below) that enhances the analysis of powder XRD data by incorporating complementary information from other techniques (especially solid-state NMR data and periodic DFT-D calculations). The synergy of experimental and computational methods represents a substantially more powerful procedure, which will enable structures of significantly greater complexity to be determined in future.

Project aims and methods

The aim of this project is to fully develop and optimize this combined powder XRD/solid-state NMR/DFT-D strategy as the next-generation approach for structure determination from powder XRD data.

The strategy will also be applied to tackle a range of structural problems of greater complexity that are beyond the scope of current methods.

Target materials include:

  • Materials of biological interest (oligopeptides)
  • metal-organic frameworks (MOFs)
  • polymer materials
  • pharmaceutically important materials.

The project will be structured to focus primarily on method development in year one, completion of method development and initiation of applications in year two, and focus on applications of the new methodology in year three, ensuring completion of a significant amount of original research within the 3.5 year timeframe.

We reserve the right to close applications early should sufficient applications be received.


Prof Kenneth Harris

Yr Athro Kenneth Harris

Distinguished Research Professor

+44 (0)29 2087 0133

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