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Volume 215, 2019
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Computational high-throughput screening of polymeric photocatalysts: exploring the effect of composition, sequence isomerism and conformational degrees of freedom

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Abstract

We discuss a low-cost computational workflow for the high-throughput screening of polymeric photocatalysts and demonstrate its utility by applying it to a number of challenging problems that would be difficult to tackle otherwise. Specifically we show how having access to a low-cost method allows one to screen a vast chemical space, as well as to probe the effects of conformational degrees of freedom and sequence isomerism. Finally, we discuss both the opportunities of computational screening in the search for polymer photocatalysts, as well as the biggest challenges.

Graphical abstract: Computational high-throughput screening of polymeric photocatalysts: exploring the effect of composition, sequence isomerism and conformational degrees of freedom

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Submitted
09 Nov 2018
Accepted
07 Dec 2018
First published
13 Dec 2018

This article is Open Access

Faraday Discuss., 2019,215, 98-110
Article type
Paper

Computational high-throughput screening of polymeric photocatalysts: exploring the effect of composition, sequence isomerism and conformational degrees of freedom

I. Heath-Apostolopoulos, L. Wilbraham and M. A. Zwijnenburg, Faraday Discuss., 2019, 215, 98
DOI: 10.1039/C8FD00171E

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