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Research Associate in Computational Materials Discovery x2

Imperial College London - Chemistry

Location: London
Salary: £40,215 to £47,579 per annum
Hours: Full Time
Contract Type: Fixed-Term/Contract
Placed On: 30th September 2020
Closes: 1st November 2020
Job Ref: NAT00774

Salary: £40,215 - £47,579 per annum

Campus: White City, London

Advert text:

Two Research Associate positions in Computational Materials Discovery are available within the group of Dr. Kim Jelfs ( at the Department of Chemistry, Imperial College London. The successful candidate will work on the application of a range of computational chemistry and artificial intelligence techniques for the discovery of materials built from organic building blocks. Depending on background, the materials to be focused upon will be either new functional optoelectronic materials, including small organic molecules and polymers, with applications such as photocatalysis, photovoltaics and sensing, or porous materials, with a focus on molecular separations and encapsulations.

This is part of a broader ERC-funded project and your role within this team will be either the modelling of optoelectronics in organic materials, or modelling of porous materials. You will have an interest in the use of artificial intelligence techniques, including machine learning, in this area. A vital focus of the research will be the development of an approach that will not only predict optimal materials, but also materials that can be successfully synthesised in the laboratory.

This position will involve both the development and application of software written in Python and the use of existing computational chemistry software. There will be an opportunity to assist in the supervision of PhD candidates and undergraduate students working on these topics. The role will also involve close interactions with both experimental and computational collaborators, including Dr. Martijn Zwijnenburg (UCL) and Prof. Jenny Nelson (Physics).

The successful candidate will meet the following criteria:

  • Experience in modelling of organic materials for optoelectronic applications or in modelling porous materials.
  • Skilled in Python programming.
  • Expertise in running a variety of computational chemistry simulations, both forcefield and ab initio based.
  • Excellent verbal and written communication skills, including the ability to write clearly and succinctly for publication.
  • The ability to organise your own work and prioritise deadlines.

The position is available with a flexible start date and will be for 2 years.

Candidates who have not yet been officially awarded their PhD will be appointed as Research Assistant within the salary range £35,477- £38,566 per annum

For additional information please contact Dr. Kim Jelfs ( Website: and see also related research centres: Thomas Young Centre for materials modelling (, Centre for Plastic Electronics (, the Data Science Institute ( and the Barrer Centre for breakthrough separation materials, science and engineering (

For technical issues when applying online, please contact: 

Committed to equality and valuing diversity, we are also an Athena SWAN Silver Award winner, a Stonewall Diversity Champion, a Disability Confident Employer and are working in partnership with GIRES to promote respect for trans people.

The College is a proud signatory to the San-Francisco Declaration on Research Assessment (DORA), which means that in hiring and promotion decisions, we evaluate applicants on the quality of their work, not the journal impact factor where it is published. For more information, see 

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