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 = {Pyzer-Knapp, EO and Thompson, HPG and Schiffmann, F and Jelfs, KE and Chong, SY and Little, MA and Cooper, AI and Day, GM},
doi = {10.1039/c4sc00095a},
journal = {Chemical Science},
pages = {2235--2245},
title = {Predicted crystal energy landscapes of porous organic cages},
url = {},
volume = {5},
year = {2014}

RIS format (EndNote, RefMan)

AB - In principle, the development of computational methods for structure and property prediction offers the potential for the in silico design of functional materials. Here, we evaluate the crystal energy landscapes of a series of porous organic cages, for which small changes in chemical structure lead to completely different crystal packing arrangements and, hence, porosity. The differences in crystal packing are not intuitively obvious from the molecular structure, and hence qualitative approaches to crystal engineering have limited scope for designing new materials. We find that the crystal structures and the resulting porosity of these molecular crystals can generally be predicted in silico, such that computational screening of similar compounds should be possible. The computational predictability of organic cage crystal packing is demonstrated by the subsequent discovery, during screening of crystallisation conditions, of the lowest energy predicted structure for one of the cages. This journal is © the Partner Organisations 2014.
AU - Pyzer-Knapp,EO
AU - Thompson,HPG
AU - Schiffmann,F
AU - Jelfs,KE
AU - Chong,SY
AU - Little,MA
AU - Cooper,AI
AU - Day,GM
DO - 10.1039/c4sc00095a
EP - 2245
PY - 2014///
SN - 2041-6520
SP - 2235
TI - Predicted crystal energy landscapes of porous organic cages
T2 - Chemical Science
UR -
VL - 5
ER -