Research Fellow in Computational Materials Discovery

Southampton, United Kingdom
£31,406 to £38,587 per annum
05 Nov 2021
End of advertisement period
02 Dec 2021
Contract Type
Fixed Term
Full Time

Computational Systems Chemistry

Location:  Highfield Campus
Salary:   £31,406 to £38,587 per annum
Full Time Fixed Term (3 years)
Closing Date:  Thursday 02 December 2021
Interview Date:   To be confirmed
Reference:  1359721EB-R

We are recruiting for two Research Fellows in computational chemistry working on the integration of crystal structure prediction with chemical space exploration for new molecules. You will join an interdisciplinary team on an ambitious project to develop an autonomous approach to materials discovery. 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. 

The successful applicants will join the research group led by Professor Graeme Day ( in the School of Chemistry at the University of Southampton. Your role will focus on the development and application of simulation methods and machine learning approaches to accelerate the computational exploration of molecular materials. This will include machine learning models for fast energetic evaluation of crystal structures, approaches for generating new, promising molecules and the integration of these methods with automated experimental studies. These methods will be developed to advance the project vision of computationally led materials discovery with initial applications in the areas of porous materials and photocatalysts.

Experience in the use of computer simulations is essential and machine learning experience would be valuable. We are seeking candidates with 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 programming in Python. The positions are funded for 3 years. 

Be a part of the University of Southampton, an institution in the top one per cent of world universities and one of the UK’s top research-intensive universities. The University has an international reputation for research, teaching and enterprise activities.

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. 

This post is suitable for chemists, materials scientists of physicists with a strong background in computational chemistry.

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

 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

Application Procedure 

You should submit your completed online application form at The application deadline will be midnight on the closing date stated above. Please include a covering letter and full CV in your application. If you need any assistance, please call Kate Pounds (Recruitment Team) on +44 (0) 23 8059 5456 or email  Please quote reference 1359721EB-R on all correspondence. 

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