A high-throughput screening approach for the optoelectronic properties of conjugated polymers
File(s)PolyScreen-Revision-JCIM-2018-06-21.pdf (1.28 MB)
Accepted version
Author(s)
Wilbraham, Liam
Berardo, Enrico
Turcani, Lukas
Jelfs, Kim E
Zwijnenburg, Martijn A
Type
Journal Article
Abstract
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.
Date Issued
2018-06-25
Date Acceptance
2018-06-01
Citation
Journal of Chemical Information and Modeling, 2018, 58 (12), pp.2450-2459
ISSN
1549-9596
Publisher
American Chemical Society
Start Page
2450
End Page
2459
Journal / Book Title
Journal of Chemical Information and Modeling
Volume
58
Issue
12
Copyright Statement
© 2018 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Information and Modeling, after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.jcim.8b00256
Sponsor
The Royal Society
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Commission of the European Communities
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/29940733
Grant Number
UF120469
EP/M017257/1
EP/P005543/1
758370
Subjects
Science & Technology
Life Sciences & Biomedicine
Physical Sciences
Technology
Chemistry, Medicinal
Chemistry, Multidisciplinary
Computer Science, Information Systems
Computer Science, Interdisciplinary Applications
Pharmacology & Pharmacy
Chemistry
Computer Science
CIRCULAR-DICHROISM SPECTRA
METAL-ORGANIC FRAMEWORKS
LIGHT-EMITTING-DIODES
NDDO APPROXIMATIONS
RATIONAL DESIGN
PERFORMANCE
PREDICTION
DISCOVERY
ENERGIES
WATER
Medicinal & Biomolecular Chemistry
0304 Medicinal and Biomolecular Chemistry
0307 Theoretical and Computational Chemistry
0802 Computation Theory and Mathematics
Publication Status
Published
Coverage Spatial
United States
Date Publish Online
2018-06-25