Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Reader in Computational Materials Chemistry



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




207AMolecular Sciences Research HubWhite City Campus






BibTex format

author = {Evans, JD and Jelfs, KE and Day, GM and Doonan, CJ},
doi = {10.1039/c7cs00084g},
journal = {Chemical Society Reviews},
pages = {3286--3301},
title = {Application of computational methods to the design and characterisation of porous molecular materials},
url = {},
volume = {46},
year = {2017}

RIS format (EndNote, RefMan)

AB - Composed from discrete units, porous molecular materials (PMMs) possess unique properties not observed for conventional, extended, solids, such as solution processibility and permanent porosity in the liquid phase. However, identifying the origin of porosity is not a trivial process, especially for amorphous or liquid phases. Furthermore, the assembly of molecular components is typically governed by a subtle balance of weak intermolecular forces that makes structure prediction challenging. Accordingly, in this review we canvass the crucial role of molecular simulations in the characterisation and design of PMMs. We will outline strategies for modelling porosity in crystalline, amorphous and liquid phases and also describe the state-of-the-art methods used for high-throughput screening of large datasets to identify materials that exhibit novel performance characteristics.
AU - Evans,JD
AU - Jelfs,KE
AU - Day,GM
AU - Doonan,CJ
DO - 10.1039/c7cs00084g
EP - 3301
PY - 2017///
SN - 1460-4744
SP - 3286
TI - Application of computational methods to the design and characterisation of porous molecular materials
T2 - Chemical Society Reviews
UR -
UR -
UR -
VL - 46
ER -