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Research Fellow / Senior Research Fellow in Computational Materials Discovery

Computational Systems Chemistry

Location:  Highfield Campus
Salary:   £30,942 to £49,553 per annum
Full Time Fixed Term (until 31/08/2026)
Closing Date:  Wednesday 01 July 2020
Interview Date:   To be confirmed
Reference:  1266920EB

This is prime opportunity for you to develop your career by helping to build the computational brain to guide robot chemists working in a materials discovery lab.

This is part of an ambitious 6-year project, ADAM – Autonomous Discovery of Advanced Materials. The ADAM project is a collaboration between the computational materials chemistry group, led by Professor Graeme Day at the University of Southampton, and groups at the Universities of Liverpool and Rostock. The goal is the development of methods for accelerating the discovery of materials through the development of predictive computational methods and their use to inform automated experiments.

Your responsibilities will include:

  • to lead the software development for predictive computational methods, including existing code for crystal structure prediction and the analysis of computed structural landscapes and materials property prediction. 
  • leading the integration of computational methods with automation in the materials chemistry lab of collaborators on the grant (Liverpool and Rostock).
  • developing evolutionary methods and other generative approaches for exploration of new molecules. 
  • the design and running of large-scale calculations.
  • pursue applications of these computational methods to the discovery of porous materials and materials for photocatalysis.

You will contribute to the whole vision of the project, including the direction for developments in computation, robotics and materials characterisation, through regular team meetings. You will have a key role in developing the computational methods that will guide robots working in our collaborators’ labs.

The project, ADAM – Autonomous Discovery of Advanced Materials – is funded by a prestigious Synergy Grant from the European Research Council. The project brings together state-of-the-art predictive computational chemistry methods, robotics, machine learning and materials characterisation through a collaboration between research groups at the universities of Southampton, Liverpool and Rostock.

You will join the research group led by Professor Graeme Day ( in the School of Chemistry at the University of Southampton. Your research will develop evolutionary methods and other generative approaches for exploration of new molecules. Your role will also be to lead the software development for predictive computational methods, including existing code for crystal structure prediction and the analysis of computed structural landscapes and materials property prediction. With researchers in Liverpool and Rostock, you will develop mechanisms for interaction between these simulations and robots carrying out experiments in the materials lab.

To be successful you will have a PhD* or equivalent professional qualifications and experience in Chemistry, Materials Science, Physics or a related area. In addition, you will demonstrate sound computing skills and detailed understanding of computational chemistry methods. Experience in the use of computer simulations is essential, as well as excellent verbal and written communication skills and a desire and ability to work as part of an interdisciplinary team. Experience in applying computational methods to materials is desirable, as is experience in managing software development and experience in contributing to large software projects. The position is funded for up to 6 years.

Southampton is one of the best places in the UK for chemistry teaching and research. Chemistry at Southampton has a national and international reputation for excellence. The university provides an excellent environment for computational research and provides access for all researchers to one of the largest high-performance computational facilities in the UK.

For additional information or informal enquiries before submitting your application, contact Professor Graeme Day,

Please include a covering letter and full CV in your application.

Equality, diversity and Inclusion is central to the ethos in Chemistry. 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 considers 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** onsite childcare facilities For further information please visit

At the University of Southampton, we value diversity and equality.

*Applications 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 completion of PhD.  Prior to the qualification being awarded the title of Senior Research Assistant will be given.

**subject to qualifying criteria

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 Kate Pounds (Recruitment Team) on +44 (0) 23 8059 . Please quote reference 1266920EB on all correspondence

The closing date for this job opportunity has now passed, and applications are no longer being accepted for this position

Further details:

We aim to be an equal opportunities employer and welcome applications from all sections of the community. Please note that applications from agencies will not be accepted unless indicated in the job advert.

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