Research Associate in Computational ElectrocatalysisTemplate

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Institute: Imperial College London
Closing date: 1 December 2022

Job summary

We are looking for a Research Associate to join the research group of Prof. Aron Walsh ( You will work on a project entitled “Probing the fundamental limits to the catalysis of green hydrogen production” funded by the International Centre for Advanced Materials (ICAM).

The work brings together the expertise of Prof. Aron Walsh in computational materials modelling with a large team of researchers including the experimental electrocatalytic expertise of Dr Ifan Stephens (Materials) and Prof. James Durrant (Chemistry). The project will include the simulation of spectrochemical responses of oxygen evolution and hydrogen evolution catalysis (e.g. following R. R. Rao et al, JACS 144, 7622 (2022)). The research will involve high-performance computing using the UK national supercomputer ARCHER2. There is the scope for integration of deep learning models and materials informatics to accelerate catalyst optimisation and discovery with experimental validation.

Duties and responsibilities

You will utilise existing and develop new computational approaches to probe and tune catalysis on a range of metal oxide substrates. This will involve first-principles electronic structure calculations of surface phenomena, coupled with data-driven machine learning and multi-scale models as required by the project. You will work closely with experimental colleagues to establish a strong experimental/computational team with close integration of developments.

Research Duties:

  • To take initiatives in the planning of research
  • To direct the work of small research teams
  • To identify and develop computational techniques for the collection and analysis of data
  • To conduct data analysis and model building
  • To ensure the validity and reliability of data at all times
  • To maintain accurate and complete records of all findings
  • To write reports for submission to research sponsors
  • To present findings to colleagues and at conferences
  • To submit publications to refereed journals
  • To provide guidance to staff and students
  • To attend relevant workshops and conferences as necessary
  • To develop contacts and research collaborations within the College and the wider community
  • To promote the reputation of the Group, the Department and the College
  • To provide guidance to PhD Students

Essential requirements

You will have completed, or be about to obtain, a PhD (or equivalent) in theoretical or computational physical science (chemistry, physics or materials). In addition, you will be able to demonstrate an ability to understand and perform quantum-mechanical calculations, train and evaluate machine learning models, together with an understanding of catalysis.

Further information

Candidates who have not yet been officially awarded their PhD will be appointed as Research Assistant within the salary range £38,194 – £41,388 per annum.

Further information about the role can be obtained from Professor Aron Walsh (

Any queries regarding the application process should be directed to: Mrs Darakshan Khan (


About Imperial College London

Imperial College London is the UK’s only university focussed entirely on science, engineering, medicine and business and we are consistently rated in the top 10 universities in the world.

You will find our main London campus in South Kensington, with our hospital campuses located nearby in West and North London. We also have Silwood Park in Berkshire and state-of-the-art facilities in development at our major new campus in White City.

We work in a multidisciplinary and diverse community for education, research, translation and commercialisation, harnessing science and innovation to tackle the big global challenges our complex world faces.

It’s our mission to achieve enduring excellence in all that we do for the benefit of society – and we are looking for the most talented people to help us get there.

Additional information

Please note that job descriptions cannot be exhaustive, and the post-holder may be required to undertake other duties, which are broadly in line with the above key responsibilities.

Imperial College is committed to equality of opportunity and to eliminating discrimination. All employees are expected to follow the Imperial Values & Behaviours framework. Our values are: 

  • Respect              
  • Collaboration
  • Excellence          
  • Integrity
  • Innovation

In addition to the above, employees are required to observe and comply with all College policies and regulations.

We are committed to equality of opportunity, to eliminating discrimination and to creating an inclusive working environment for all. We therefore encourage candidates to apply irrespective of age, disability, marriage or civil partnership status, pregnancy or maternity, race, religion and belief, gender reassignment, sex, or sexual orientation. We are an Athena SWAN Silver Award winner, a Disability Confident Leader and a Stonewall Diversity Champion.

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