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Skylaris Research Group


We often have new positions available for post-doctoral and PhD positions in our group. For informal discussions, contact Professor Chris-Kriton Skylaris, Email:

PhD positions:

 1) Atomistic and multiscale simulations of next generation energy storage systems 

Li-ion batteries are central to green energy technologies and have a vast range of applications from mobile phones and laptops to electric vehicles and even storing electricity from renewable resources. However this technology is reaching its limits and our increasing demand for batteries with larger capacity, power output and lifetime means that we have to explore and develop the next generation of energy storage systems such as Li-metal, Li-S and Li-O2 batteries. The practical realisation of these rests on availability of stable Li metal anodes.  Suitable anodes can only be made possible by accurate fundamental understanding and control of the interactions of Li metal with its surroundings, starting from Li processing environments and including (solid or liquid) electrolytes.

Using recent advances in linear-scaling Density Functional Theory (DFT) in the ONETEP program, for multiscale simulation of metallic systems in the presence of both electrolyte environment and external potentiostatic control, this studentship aims to advance the current fundamental understanding of metal Li anodes and computationally develop suitable solutions.  Special focus will be on the role of externally applied voltages in altering the physicochemical properties of the electrodes and their passivation layers. While preliminary work on these subjects has started to appear in the scientific literature, the role of voltage is essential for realistic simulations but is yet to be tackled in detail by the computational Chemistry and Physics communities, so this is the identified research opportunity for the present studentship. The project will use large-scale DFT simulations to explore the role of an externally applied voltage for the structure, relative stability and electronic properties of metal Li-surfaces, the phonons, vibrational stability and elastic properties of metal Li-surfaces. It will also investigate possible degradation mechanisms and voltage-dependent Li-diffusion mechanisms at the passivated metal-Li surfaces. The overarching goal of the studentship is to use simulation to explore optimum solutions for the difficult combination of requirements of suppressed electron conductivity and resilience to mechanical distortions induced by fast Li-ion diffusion, for the passivation layers of metal Li-anodes. Depending on progress with the Li simulations, other chemistries could also be explored such as Na-based electrodes.

This 4-year fully funded PhD project will be based at the Skylaris research group at the School of Chemistry, University of Southampton, and will be in collaboration with the Scientific Computing Department at the STFC Rutherford Appleton Laboratory (RAL). It will be supervised by Professors Chris-Kriton Skylaris and Denis Kramer (Southampton) and Dr Gilberto Teobaldi (RAL). The PhD will link up with the STFC-SCD programme in development and application of multi-scale modelling software for electrified interfaces in batteries and other devices which is a large project extending across STFC and overseas Facilities, and will also be part of the Multiscale Modelling (MSM) project for batteries of the Faraday Institution, a consortium of UK universities to equip industry and academia with new software tools to understand and predict battery performance. The studentship will benefit from access to the University of Southampton’s IRIDIS, STFC’s SCARF, MSMs’  Michael, and ARCHER2 High Performance Computing facilities. Applicants should have a top-level degree in Chemistry, Physics, Materials or related subject and a keen interest in computational chemistry theory and applications. Experience with first principles quantum mechanical calculations, molecular dynamics simulations and programming is desirable but not essential. If you wish to discuss any details of the project informally, please contact Professor Skylaris, email: or Dr Teobaldi, email:

 Entry Requirements

A very good undergraduate degree (at least a UK 2:1 honours degree)

Closing date: 31 December 2021 

Funding: For UK students, Tuition Fees and a stipend of £15,609 tax-free per annum for up to 4 years. 

How To Apply

Apply online. Select (Research), 2021/22, Faculty of Physical Sciences and Engineering, next page select “PhD  Chemistry (Full time)”. In Section 2 of the application form you should insert the name of the supervisor Chris-Kriton Skylaris 

Applications should include: 

Curriculum Vitae

Two reference letters

Degree Transcripts to date

Apply online:

Post-doctoral positions:

1) Research Fellow in Computational 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

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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