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Research Associate in Computational Plutonium Materials Chemistry
Oxford Road, Manchester

Job reference: SAE-015576

Location: Oxford Road, Manchester

Closing date (DD/MM/YYYY): 03/09/2020

Salary: £32,816 to £40,322 per annum depending on relevant experience

Employment type: Fixed Term

Faculty/Organisation: Science and Engineering

School/ Directorate: Department of Chemistry

Hours per week: Full Time

Contract Duration: Fixed term from 1st January 2021 until 30 June 2024

Applications are invited for a Research Associate to work with Prof Nikolas Kaltsoyannis on the computational application of density functional theory to the materials chemistry of PuO2.

The project you will be working on is an EPSRC- and industry-funded collaboration ( between The University of Manchester, Imperial College London, the National Nuclear Laboratory and the Diamond Light Source, with the aim of developing a predictive understanding of PuO2 evolution. It will involve close links between experimental and computational research. Professor Francis Livens is the overall project lead, as well as lead for the experimental component. The computational research will be led by Nikolas Kaltsoyannis at Manchester and by Professor Robin Grimes at Imperial College London.

You will be responsible for the computational simulation of PuO2, and compounds based on PuO2 but with in-growth of Pu decay products, especially U and Am. This research will employ density functional theory (DFT), and will link closely with concurrent experimental studies of the preparation and characterisation of PuO2 materials of varying isotopic compositions and ages, and other computational research based on molecular dynamics simulations. In addition to periodic boundary and embedded cluster DFT simulations, you will simulate computationally U, Pu and Am X-ray absorptions, including LIII edge XANES.

You will have, or be about to obtain, a PhD or equivalent in either computational chemistry, computational physics or computational materials science, and have extensive experience of computational quantum techniques based on DFT to study bulk and/or surface properties using one or both of the following codes or equivalents: (i) VASP (ii) Chemshell.

The Department of Chemistry at Manchester is strongly committed to promoting equality and diversity, including the Athena SWAN charter for gender equality in higher education. The Department holds a Silver Award which recognises its good practice in relation to gender; including flexible working arrangements, family-friendly policies, and support to allow staff to achieve a good work-life balance. We particularly welcome applications from women for this post. All appointments will be made on merit. For further information, please visit:

Happy to talk flexible working.​​​​​​​

Please note that we are unable to respond to enquiries, accept CVs or applications from Recruitment Agencies.

Enquiries about the vacancy, shortlisting and interviews:

Name: Prof. Nikolas Kaltsoyannis


General enquiries:


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This vacancy will close for applications at midnight on the closing date.

Please see the link below for the Further Particulars document which contains the person specification criteria.


The closing date for this job has now passed.