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Coventry University Featured PhD Programmes

Computational Modelling of Catalytic C-H Functionalisation

School of Engineering & Physical Sciences

This project is no longer listed on and may not be available.

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Prof S A Macgregor No more applications being accepted Competition Funded PhD Project (Students Worldwide)
Edinburgh United Kingdom Computational Chemistry Inorganic Chemistry Organic Chemistry Pharmaceutical Chemistry Synthetic Chemistry

About the Project

The project will involve the use of density functional theory calculations to model the Ru-catalysed arylation and alkylation of heterocycles. Research will be carried out in close collaboration with experimentalists to develop an understanding of mechanism and to use this as a basis for the design of new, more effective catalysts for the synthesis of pharmaceuticals. Extension to the design if new enantioselective alkylation catalysts will also be a key aim.

Find out more:

For informal discussions, please contact Professor Stuart Macgregor ([Email Address Removed]).

Apply here:


M. Simonetti, R. Kuniyil, S. A. Macgregor, and I. Larrosa
J. Am. Chem. Soc., 2018, 140, 11836-11847
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