You can find our group website at: jelfs-group.org
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.
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
et al., 2018, A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral  helicene molecule, Nanoscale, Vol:10, ISSN:2040-3364, Pages:1865-1876
et al., 2017, Topological landscapes of porous organic cages, Nanoscale, Vol:9, ISSN:2040-3364, Pages:5280-5298
et al., 2016, Polymer nanofilms with enhanced microporosity by interfacial polymerization, Nature Materials, Vol:15, ISSN:1476-1122, Pages:760-+
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
et al., 2011, Modular and predictable assembly of porous organic molecular crystals, Nature, Vol:474, ISSN:0028-0836, Pages:367-371