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 = {Miklitz, M and Jiang, S and Clowes, R and Briggs, ME and Cooper, AI and Jelfs, KE},
doi = {10.1021/acs.jpcc.7b03848},
journal = {Journal of Physical Chemistry C},
pages = {15211--15222},
title = {Computational screening of porous organic molecules for xenon/krypton separation},
url = {},
volume = {121},
year = {2017}

RIS format (EndNote, RefMan)

AB - We performed a computational screening of previously reported porous molecular materials, including porous organic cages, cucurbiturils, cyclodextrins, and cryptophanes, for Xe/Kr separation. Our approach for rapid screening through analysis of single host molecules, rather than the solid state structure of the materials, is evaluated. We use a set of tools including in-house software for structural evaluations, electronic structure calculations for guest binding energies, and molecular dynamics and metadynamics simulations to study the effect of the hosts’ flexibility upon guest diffusion. Our final results confirm that the CC3 cage molecule, previously reported as high performing for Xe/Kr separation, is the most promising of this class of materials reported to date. The Noria molecule was also found to be promising, and we therefore synthesized two related Noria molecules and tested their performance for Xe/Kr separation in the laboratory.
AU - Miklitz,M
AU - Jiang,S
AU - Clowes,R
AU - Briggs,ME
AU - Cooper,AI
AU - Jelfs,KE
DO - 10.1021/acs.jpcc.7b03848
EP - 15222
PY - 2017///
SN - 1932-7447
SP - 15211
TI - Computational screening of porous organic molecules for xenon/krypton separation
T2 - Journal of Physical Chemistry C
UR -
UR -
UR -
VL - 121
ER -