Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Senior Lecturer



+44 (0)20 7594 3438k.jelfs Website




207AMolecular Sciences Research HubWhite City Campus





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We use computational approaches towards enabling functional molecular material discovery. Specifically, we investigate predicting these materials’ assembly as individual units and how this then affects self-assembly and properties. We aim to apply this to large scale computational screening of precursor libraries, creating databases of viable, functional materials. Our strong ongoing links with synthetic collaborators allow synthetic realisation of the predictions. Our current focus is on the relatively new class of porous materials known as porous molecular materials, where, unlike framework porous materials, there is no chemical bonding in 3-dimensions. We are also using our developed software to explore organic electronic materials. We are currently funded by the Royal Society, the Engineering and Physical Sciences Research Council (EPSRC), the Leverhulme Trust and the European Research Council (ERC), as well as industry.Cage molecules

Selected Publications

Journal Articles

Greenaway R, Santolini V, Bennison MJ, et al., 2018, High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis, Nature Communications, Vol:9, ISSN:2041-1723

Rice B, LeBlanc LM, Otero-de-la-Roza A, et al., 2018, A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule, Nanoscale, Vol:10, ISSN:2040-3364, Pages:1865-1876

Santolini V, Miklitz M, Berardo E, et al., 2017, Topological landscapes of porous organic cages, Nanoscale, Vol:9, ISSN:2040-3372, Pages:5280-5298

Jimenez-Solomon M, Song Q, Jelfs K, et al., 2016, Polymer nanofilms with enhanced microporosity by interfacial polymerisation, Nature Materials, Vol:15, ISSN:1476-4660, Pages:760-767

Jelfs KE, Eden EGB, Culshaw JL, et al., 2013, In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions, Journal of the American Chemical Society, Pages:130607135246006-130607135246006

Jones JTA, Hasell T, Wu X, et al., 2011, Modular and predictable assembly of porous organic molecular crystals, Nature, Vol:474, ISSN:0028-0836, Pages:367-371

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