Research Fellow in Computational Chemistry

Southampton, United Kingdom
£31,406 to £36,382 per annum
17 Nov 2021
End of advertisement period
14 Dec 2021
Academic Discipline
Physical Sciences, Chemistry
Contract Type
Fixed Term
Full Time

Computational Systems Chemistry

Location:  Highfield Campus
Salary:   £31,406 to £36,382 per annum
Full Time Fixed Term for 2 years
Closing Date:  Tuesday 14 December 2021
Interview Date:   To be confirmed
Reference:  1599321EB

You will join our collaborative team working on a new project – New frontiers at the intersection of chemical reactions and separations. This is a partnership between researchers at the University of Southampton UK (Prof. Chris-Kriton Skylaris) and the Pacific Northwest National Laboratory (PNNL) USA (Dr Vasiliki-Alexandra Glezakou and Dr Roger Rousseau). The aim of the project is to develop and deploy software that is capable of simulating chemical reactions that will take place in reactive systems. Taking advantage of PNNL’s recent developments of a flexible, self-adapting global optimization algorithm in the NWPEsSe software, and ONETEP which is a linear-scaling DFT code developed at the University of Southampton, the project will leverage and further advance developments of faster tight-binding-like methods in ONETEP and develop a coupling between ONETEP and NWPEsSe. Simulation protocols and workflows will be also developed. These methods will be used to carry out production simulations on families of systems of interest at the second part of the project. Descriptors will be derived from the simulations that will allow to significantly extend the number of predictions of chemical separation paths with possibility to extend to machine learning methods later on. 

You will be part of the research group of Professor Chris-Kriton Skylaris at the University of Southampton and jointly mentored by all Principal Investigators. The role requires extensive experience in developing code for first principles quantum mechanical calculations and other atomistic simulation methods, and ideally, in applying such methods to heterogeneous catalysis and simulations of surfaces and nanoparticles. 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 interactions with PNNL, including visits to work with Drs Glezakou and Rousseau. 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. 

It is essential you have a PhD or equivalent professional qualification in chemistry, physics, materials science or related discipline. You will demonstrate the ability to write research papers independently, present your work at international conferences, and be able to work successfully with other research groups.  

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.

This position is offered on a full-time basis and is fully funded for 24 months due to funding restrictions.

 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, 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. 

**subject to qualifying criteria 

Application Procedure 

You should submit your completed online application form at The application deadline will be midnight on the closing date stated above. If you need any assistance, please call Hannah Nash (HR Recruitment Team) on +44 (0) 23 8059 4043 or email  Please quote reference 1599321EB on all correspondence.

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