Research Associate in Evolutionary Screening of Coordination Cages

Imperial College London

Candidates who have not yet been officially awarded their PhD will be appointed as Research Assistant within the salary range £33,380 - £35,061 per annum.

Fixed Term: 2 years, available immediately

Closing Date: 27 November 2018

White City Campus

The Department of Chemistry at Imperial College London is at an exciting time in its history. Already a world-leading Department, we recently occupied the state-of-the art new research facilities at Imperial’s new White City Campus.

A Research Associate position in the Evolutionary Screening of Coordination Cages is available within the group of Dr. Kim Jelfs ( at the Department of Chemistry, Imperial College London. The successful candidate will work on the development and application of a range of molecular modelling techniques for the discovery of functional coordination cages built from metal and organic building blocks. These techniques will include cheminformatics, evolutionary algorithms and artificial intelligence, in addition to routine molecular simulations used for high-throughput simulations. As well as predicting specific synthetic targets, you will also uncover underlying design rules

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.

Duties and Responsibilities:

  • Development of an approach for high-throughput screening of coordination cages
  • Development and application of software written in Python and the use of existing computational chemistry software
  • To write research reports and publications
  • To maintain accurate and complete records of all findings

The following are essential requirements for the role:

  • A PhD in Chemistry, or a closely related subject or equivalent
  • Expertise in running a variety of computational chemistry simulations, both forcefield and ab initio based
  • Skilled in Python programming
  • Knowledge of computational design applied in chemistry
  • Experience in modelling metal-organic systems
  • Knowledge of the use of artificial intelligence techniques in Chemistry
  • 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.

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 Barrer Centre for breakthrough separation materials, science and engineering ( and the Data Science Institute (

Queries relating to the position should be directed to Dr Kim Jelfs,

Should you have any queries regarding the application process please contact Mr John Murrell,

For technical issues when applying online, please contact:

Apply here


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