PhD in The Computational Design of Organic Materials

Project Description

A 36 month PhD position in computational chemistry is available within the research group of Dr. Kim Jelfs ( at the Department of Chemistry, Imperial College London, for a project focused upon methods to predict the assembly, structure and function of supramolecular materials, particularly porous materials and organic electronics. The work will involve using both commercial software (forcefield and electronic structure based) and developing our in-house software, the supramolecular toolkit1. The work will build on related work in our group that focuses on crystal structure prediction2, discovery of porous molecular materials3 and the use of machine learning to accelerate the discovery process4. We work closely with experimental groups who synthesise our theoretical predictions.

Eligibility Requirements

The position is available to both UK and EU graduates holding or about to hold a Masters degree in Chemistry. Previous experience with computational chemistry or physics methods and in programming (for example in Python) is not a requirement, but would be an advantage.

Application Process

Interested applicants are encouraged to contact Dr. Kim Jelfs () by email, describing their interest in the field along with a CV. This position is available for October 2020, although could start earlier.


1. (J. Comp. Chem., (2018), 39 (23), 1931; Chem. Sci. (2018), 9, 8513)
2. (Nanoscale (2018), 10, 1865)
3. (Nature Communications (2018), 9, 2849; Angew. Chem. Int. Ed. (2019), DOI: 10.1002/ange.201909237)
4. (Chem. Mater. (2019) 31 (3), 714)

To apply for this PhD, please email

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