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Computational Identification of New Inorganic Materials for Automotive Applications

Project Description

This position will remain open until a suitable candidate has been found.

This 42 month PhD project will apply new computational techniques to discover materials for application as pigments in the automotive industry with reduced environmental and energy impact compared to existing materials. You will learn how to apply and develop a wide range of modern computational methods. In particular classical force-field and density functional theory calculations will be used to identify stable compounds, and electronic structure calculations will reveal optical properties. The calculations will prioritise materials for experimental investigation.

The project will be supervised by Professor Matthew Rosseinsky and Dr Matthew Dyer in the Materials Innovation Factory at the University of Liverpool. The project is fully funded by Johnson Matthey ( and you will work closely with industrial researchers at Johnson Matthey Technology Centre, Sonning Common.

The successful candidate should have, or expect to have, at least a 2:1 degree or equivalent in Chemistry, Physics or Materials Science: applications from those with significant experience in theoretical and computational chemistry are particularly welcomed. Please apply by completing the online postgraduate research application form at The studentship has an open start date, and could be started at any point after September 2018. Applications should be made as soon as possible, and will be considered as soon as they are received.

The award is open to UK and EU students who meet the requirement for home or EU fees.
The stipend in 2018/19 is £14,777, increasing to £16,291 in 2020/2021

Supporting Information
Professor Matt Rosseinsky is an expert on the synthesis and characterisation of new inorganic and hybrid materials and was elected a Fellow of the Royal Society in 2008. He is a Royal Society Research Professor (since 2013) and a member of EPSRC Council. Dr Matthew Dyer is an expert in computational chemistry and has developed new codes to predict the structures of materials.

The group is characterised by a close working relationship between computational and experimental researchers, which is also a feature of the EPSRC Programme Grant in Integration of Computation and Experiment for Accelerated Materials Discovery. The Leverhulme Centre for Functional Materials Design ( at the University of Liverpool is based on close interactions between researchers in Chemistry and Computer Science to apply emerging methods in machine learning and optimisation to materials design. The project will take place on the third floor of the Materials Innovation Factory (MIF), a new facility for materials research at the University of Liverpool.

Funding Notes

The project is fully funded by Johnson Matthey (View Website) for 42 months. The stipend in 2018/19 is £14,777, increasing to £16,291 in 2020/2021.

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