Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Research Fellow (Royal Society URF)



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




134CChemistrySouth Kensington Campus





You can find our group website at:

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. This feature of porous molecular materials is something that can be exploited in potential applications of these materials, which we hope to be at the forefront of discovering. We are currently funded by the Royal Society, the Engineering and Physical Sciences Research Council (EPSRC) and the European Research Council (ERC), as well as industry.Cage molecules

Selected Publications

Journal Articles

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

Yang Y, Rice B, Shi X, et al., 2017, Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality, ACS Nano, Vol:11, ISSN:1936-0851, Pages:8329-8338

Santolini V, Miklitz M, Berardo E, et al., 2017, Topological landscapes of porous organic cages, Nanoscale, Vol:9, ISSN:2040-3364, Pages:5280-5298

Jimenez-Solomon MF, Song Q, Jelfs KE, et al., 2016, Polymer nanofilms with enhanced microporosity by interfacial polymerization, Nature Materials, Vol:15, ISSN:1476-1122, Pages:760-+

Santolini V, Tribello GA, Jelfs KE, 2015, Predicting solvent effects on the structure of porous organic molecules, Chemical Communications, Vol:51, ISSN:1359-7345, Pages:15542-15545

Jelfs KE, Cooper AI, 2013, Molecular simulations to understand and to design porous organic molecules, Current Opinion in Solid State & Materials Science, Vol:17, ISSN:1359-0286, Pages:19-30

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, Vol:135, ISSN:0002-7863, Pages:9307-9310

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

Mitra T, Jelfs KE, Schmidtmann M, et al., 2013, Molecular shape sorting using molecular organic cages, Nature Chemistry, Vol:5, ISSN:1755-4330, Pages:276-281

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