Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Senior Lecturer



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




207AMolecular Sciences Research HubWhite City Campus






BibTex format

author = {Berardo, E and Miklitz, M and Turcani, L and Jelfs, KE},
doi = {10.1039/C8SC03560A},
journal = {Chemical Science},
pages = {8513--8527},
title = {An evolutionary algorithm for the discovery of porous organic cages},
url = {},
volume = {9},
year = {2018}

RIS format (EndNote, RefMan)

AB - The chemical and structural space of possible molecular materials is enormous, as they can, in principle, be built from any combination of organic building blocks. Here we have developed an evolutionary algorithm (EA) that can assist in the efficient exploration of chemical space for molecular materials, helping to guide synthesis to materials with promising applications. We demonstrate the utility of our EA to porous organic cages, predicting both promising targets and identifying the chemical features that emerge as important for a cage to be shape persistent or to adopt a particular cavity size. We identify that shape persistent cages require a low percentage of rotatable bonds in their precursors (<20%) and that the higher topicity building block in particular should use double bonds for rigidity. We can use the EA to explore what size ranges for precursors are required for achieving a given pore size in a cage and show that 16 Å pores, which are absent in the literature, should be synthetically achievable. Our EA implementation is adaptable and easily extendable, not only to target specific properties of porous organic cages, such as optimal encapsulants or molecular separation materials, but also to any easily calculable property of other molecular materials.
AU - Berardo,E
AU - Miklitz,M
AU - Turcani,L
AU - Jelfs,KE
DO - 10.1039/C8SC03560A
EP - 8527
PY - 2018///
SN - 2041-6520
SP - 8513
TI - An evolutionary algorithm for the discovery of porous organic cages
T2 - Chemical Science
UR -
UR -
VL - 9
ER -