Research Fellow in Computational Chemistry with University of Southampton

You will join our team to work on a newly funded EPSRC project ‚ÄstNitridic and Carbidic Interstitial Pd Nanoparticles for Directed Catalysis. This is an interdisciplinary partnership between researchers at the University of Southampton (Dr Peter Wells, Dr Marina Carravetta, and Prof. Chris-Kriton Skylaris), Queen‚Äôs University Belfast (Prof. Alexandre Goguet), and the University of Glasgow (Dr Emma Gibson). The aim of the project is to understand how the dynamic nature of Pd nanoparticles, and their ability to form interstitial structures, can be exploited for enhanced catalysis. To achieve this, we have assembled an internationally leading team with skills in heterogeneous catalysis, reactor engineering,¬†operando¬†spectroscopy, and computational methods.¬†

The role will be focussed on computational simulations to support the in situ and operando spectroscopic analysis methods and heterogeneous catalysis work-programme. You will be part of the research groups of Professor Chris-Kriton Skylaris and Dr Peter Wells, within the University of Southampton.  The project will involve large-scale DFT calculations using state-of-the-art linear-scaling DFT methods in the ONETEP program to simulate metallic nanoparticle catalysts and oxide supports, their carbides and nitrides, and their function in catalytic reactions. Other computational methods will also be used, and workflows will be developed for performing calculations and for post-processing of the results.  The project will benefit from access to the University of Southampton’s IRIDIS supercomputer, the Molecular and Materials Modelling Hub Young supercomputer, and the ARCHER2 national supercomputer.  You will be required to have frequent interaction with the experimental work in this project to ensure the maximum impact from the simulations, including visits to the Research Complex at Harwell (RCaH) which is associated with the broader UK Catalysis Hub programme. 

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