Research Fellow in Computational Chemistry

4 days left

University of Southampton
Southampton, United Kingdom
£30,942 to £38,017
Mar 24, 2021
Apr 18, 2021
Organization Type
University and College
Full Time
You will join our team to work on a newly funded EPSRC project - Nitridic 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's 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. This is a significant opportunity to be part of an established research group with strong links to national and international networks in the field of computational chemistry and catalysis.

To be successful you will have a PhD* or equivalent professional qualifications and experience in chemistry, physics, materials science or related discipline, and a track record of academic and research excellence. You will be able to demonstrate an ability to write research papers independently, present your work at international conferences, and be able to work successfully with other research groups. In addition, you will have extensive experience in first principles quantum mechanical calculations and other atomistic simulation methods, ideally in applications to heterogeneous catalysis and simulations of surfaces and nanoparticles.

This position is full time fixed term for 2 years. For additional information, please contact Professor Chris-Kriton Skylaris ( ).

Equality, diversity and Inclusion is central to the ethos in Chemistry. We particularly encourage women, Black, Asian and minority ethnic (BAME), LGBT and disabled applicants to apply for this position. In recognition of our continued commitment to improving equality for women in science we were awarded an Athena SWAN Silver award in 2014 a and a second Silver award in 2017. Chemistry gives full consideration to applicants that wish to work flexibly including part-time and due consideration will be given to applicants who have taken a career break. The University has a generous maternity policy** and onsite childcare facilities. For further information please visit

The University of Southampton is in the top 1% of world universities and in the top 10 of the UK's research-intensive universities. The University of Southampton is committed to sustainability and being a globally responsible university and has recently been awarded the Platinum EcoAward. Our vision is to embed the principles of sustainability into all aspects of our individual and collective work, integrating sustainable development into our business planning, policy-making, and professional activities. This commits all of our staff and students to take responsibility for managing their activities to minimise harm to the environment, whether this through switching off non-essential electrical equipment or using the recycling facilities.

*Applications for Research Fellow positions will be considered from candidates who are working towards or nearing completion of a relevant PhD qualification. The title of Research Fellow will be applied upon successful completion of the PhD. Prior to the qualification being awarded the title of Senior Research Assistant will be given.

**subject to qualifying criteria

We aim to be an equal opportunities employer and welcome applications from all sections of the community.