Postgraduate Research Opportunity: Molecular Structure Determination with Ultra-high Precision: Combined X-ray Diffraction and X-ray Absorption Spectroscopy

University of Leeds

Funded PhD project: UK and EU
Value: Funding covers the cost of fees and provides a maintenance matching the Research Council UK rate (£14,553 for 2017/18). Funding duration is 3 years. UK applicants will be eligible for a full award paying tuition fees and maintenance. European Union applicants will be eligible for an award paying tuition fees only, except in exceptional circumstances, or where residency has been established for more than 3 years prior to the start of the course.
Number of awards: Funding for this award is not guaranteed. This research project is in competition for scholarship funding with other projects and will be awarded on a competitive basis.
Deadline: 19/01/2018
Supervisors: Contact Professor Sven L M Schroeder to discuss this project further informally.

Project description

Product design in many industrial sectors requires accurate information on the positions of hydrogen atoms in organic crystalline structures. While crystallography has been the gold standard for crystal structure determination, many of the materials of interest cannot be produced as single crystals, and powder diffraction methods are limited in their ability to locate hydrogen atoms. Our research group has shown how X-ray absorption spectroscopy (XAS) can be combined with Density Functional Theory (DFT) calculations to determine the positions of protons in crystal structures with very high accuracy, comparable to high-resolution X-ray diffraction and neutron diffraction methods. Such XAS refinement of proton and hydrogen positions is a radically novel way of analysing crystal structures formed by small organic molecules.

The proposed PhD project will use the Near-Edge X-ray Absorption Fine Structure (NEXAFS) facilities at Diamond Light Source ( The PhD student will perform these studies by choosing libraries of representative crystal structures from the Cambridge Crystallography database. The student will be embedded in the Diamond-Leeds collaboration and in the Continuous Manufacturing and Crystallisation (CMAC) Group in the Research Complex at Harwell. Close collaboration with the Industrial Liaison Office (ILO) at Diamond will ensure both academic and industrial impact

Entry requirements

Applications are invited from candidates with or expecting a minimum of a UK upper second class honours degree (2:1), and/ or a Master's degree in a relevant subject such as (but not limited to) engineering or physical science.

How to apply

Formal applications for research degree study should be made online through the university's website. Please state clearly in the research information section that the PhD you wish to be considered for is the ‘Molecular structure determination with ultra-high precision: combined x-ray diffraction and x-ray absorption spectroscopy'as well as Professor Sven L M Schroeder as your proposed supervisor. In the funding section, please state "EPSRC Doctoral Training Partnership" as your sponsor.

If English is not your first language, you must provide evidence that you meet the University’s minimum English Language requirements.

We welcome scholarship applications from all suitably-qualified candidates, but UK black and minority ethnic (BME) researchers are currently under-represented in our Postgraduate Research community, and we would therefore particularly encourage applications from UK BME candidates. All scholarships will be awarded on the basis of merit.

If you require any further information please contact the Graduate School Office
e:, t: +44 (0)113 343 8000.

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Northern England