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Research Fellow in Computational Materials Discovery

Computational Systems Chemistry

Location:  Highfield Campus
Salary:   £30,942 to £38,017 per annum
Full Time Fixed Term (4 years)
Closing Date:  Wednesday 01 July 2020
Interview Date:   To be confirmed
Reference:  1266820EB

This is prime opportunity to help build the computational brain to guide robot chemists working in a materials discovery lab.

This post 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 Prof. 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:-

>  developing methods for exploring the energy landscapes of molecular crystals, building on existing crystal structure prediction methods for locating local lattice energy minima. 

> development of these methods, improving generality of the methods for different types of molecules, developing methods for multi-component crystals and improving the robustness of the software, including its implementation on local and national high-performance computing facilities. 

>pursue applications of these computational methods to the discovery of porous materials and materials for photocatalysis.

>the design and running of large-scale calculations. 

>analysising and interpreting data, preparing written and oral reports on progress and contribute to the preparation of applications for high performance computing time. 

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.

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 role will focus on the development and application of computational methods for crystal structure prediction and for the prediction of materials properties. You will develop the algorithms used to explore for crystal structures and methods used to analyse the resulting structural landscapes. 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, 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 programming in Python. The position is funded for 4 years.

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. It would be advantageous to have programming and Python experience along with materials modelling.

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 Prof. 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 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*, 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

Please note that applications from agencies will not be accepted unless indicated in the job advert.

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

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 Kate Pounds (Recruitment Team) on +44 (0) 23 8059 5456. Please quote reference 1266820EB 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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