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 = {Wilbraham, L and Berardo, E and Turcani, L and Jelfs, KE and Zwijnenburg, MA},
doi = {10.1021/acs.jcim.8b00256},
journal = {Journal of Chemical Information and Modeling},
pages = {2450--2459},
title = {A high-throughput screening approach for the optoelectronic properties of conjugated polymers},
url = {},
volume = {58},
year = {2018}

RIS format (EndNote, RefMan)

AB - We propose a general high-throughput virtual screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding methods from Grimme and co-workers, calibrated here to (TD-)DFT data computed for a representative diverse set of (co-)polymers. Parameters drawn from the resulting calibration using a linear model can then be applied to the xTB derived results for new polymers, thus generating near DFT-quality data with orders of magnitude reduction in computational cost. As a result, after an initial computational investment for calibration, this approach can be used to quickly and accurately screen on the order of thousands of polymers for target applications. We also demonstrate that the (opto)electronic properties of the conjugated polymers show only a very minor variation when considering different conformers and that the results of high-throughput screening are therefore expected to be relatively insensitive with respect to the conformer search methodology applied.
AU - Wilbraham,L
AU - Berardo,E
AU - Turcani,L
AU - Jelfs,KE
AU - Zwijnenburg,MA
DO - 10.1021/acs.jcim.8b00256
EP - 2459
PY - 2018///
SN - 1549-9596
SP - 2450
TI - A high-throughput screening approach for the optoelectronic properties of conjugated polymers
T2 - Journal of Chemical Information and Modeling
UR -
UR -
UR -
VL - 58
ER -