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Crystal structure prediction based NMR crystallography


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Dr G Day Applications accepted all year round Competition Funded PhD Project (European/UK Students Only)

About the Project

Project description

A fully funded 4 year PhD studentship is available in computational materials chemistry at the University of Southampton. You will join a computational chemistry research group developing methods for crystal structure prediction and their applications in various exciting applications to molecular solids (http://www.crystalstructureprediction.net). Your project will focus on NMR crystallography of organic molecular materials. The determination of crystal structures from solid state NMR is an important complementary method to traditional diffraction-based structure determination. A crucial ingredient in these methods is the generation of realistic trial structures whose simulated NMR spectra are compared to experiment. We have developed the use of unbiased crystal structure prediction methods as a basis for NMR crystallography [1-3].

The project will continue the development of these methods, contributing to the crystal structure prediction software developed in the research group, with a specific focus on using calculated chemical shifts to constrain and guide crystal structure prediction calculations towards optimised structures. An example of recent related work is the determination of conformational constraints to reduce the structure search space for highly flexible molecules [4].

You will gain experience in a wide range of computational techniques, including force field methods, quantum mechanical modelling and global optimisation, making use of the University of Southampton’s powerful high performance computing system (ranked as one of the worlds’ most powerful HPCs: https://www.southampton.ac.uk/isolutions/news/2018/03/14-one-of-the-worlds-most-powerful-supercomputer.page). The research group also regularly uses national supercomputing facilities in their research.

In addition to carrying out PhD research you will be closely involved in undergraduate teaching (20% time commitment in years 1-3), and will be supported by mentoring to achieve Associate Fellowship of the Higher Education Academy. You will participate in undergraduate teaching in physical chemistry. In year 1 this will involve teaching lab activities and support teaching with a member of staff (e.g. workshops), but in years 2 and 3 after some experience there will be opportunities to host tutorials or undertake other more responsible roles.

[1] “De novo determination of the crystal structure of a large drug molecule by crystal structure prediction based powder NMR crystallography” Journal of the American Chemical Society, 135, 17501-17507 (2013), http://dx.doi.org/10.1021/ja4088874

[2] “Powder Crystallography of Pharmaceutical Materials by Combined Crystal Structure Prediction and Solid-State 1H NMR Spectroscopy” Physical Chemistry Chemical Physics, 15, 8069-8080 (2013), https://pubs.rsc.org/en/content/articlelanding/2013/CP/c3cp41095a

[3] “Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR”, Journal of the American Chemical Society, 132, 2564-2566 (2010), http://pubs.acs.org/doi/abs/10.1021/ja909449k

[4] “Rapid structure determination of molecular solids using chemical shifts directed by unambiguous prior constraints” Journal of the American Chemical Society (2019) https://doi.org/10.1021/jacs.9b03908

Entry Requirements
A very good undergraduate degree (at least a UK 2:1 honours degree).

This 4 year studentship covers UK tuition fees and provides an annual tax-free stipend at the standard EPSRC rate, which is £15,009 for 2019/20

How To Apply

Applications should be made online here selecting “PhD Chemistry (Full time)” as the programme. Please enter Graeme Day under the Topic or Field of Research.

Applications should include:
Curriculum Vitae
Two reference letters
Degree Transcripts to date
Apply online: https://www.southampton.ac.uk/courses/how-to-apply/postgraduate-applications.page

For further guidance on funding, please contact [Email Address Removed]
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