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 Defence Science and Technology Laboratory (Dstl).Cage molecules


Interested candidates are encouraged to make informal contact by e-mail. The position is available to both UK and EU graduates with a 2:1 or higher degree in Chemistry or a related subject. Previous experience with computational chemistry or physics methods is not a requirement, but would be an advantage. See further details of the project at:

Formal applications can be made through the Imperial College online application process:


Funding is available through a number of scholarships including:


Support is available for application for funding from the Marie Sklodowska-Curie Actions research fellowship scheme.

Selected Publications

Journal Articles

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

Chen L, Reiss PS, Chong SY, et al., 2014, Separation of rare gases and chiral molecules by selective binding in porous organic cages., Nature Materials, Vol:13, ISSN:1476-1122, Pages:954-960

Jelfs KE, Eden EG, Culshaw JL, et al., 2013, In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions., J Am Chem Soc, Vol:135, Pages:9307-9310

Mitra T, Jelfs KE, Schmidtmann M, et al., 2013, Molecular shape sorting using molecular organic cages., Nat Chem, Vol:5, Pages:276-281

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

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

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