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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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Publication details

The article was received on 09 Nov 2018, accepted on 07 Dec 2018 and first published on 13 Dec 2018


Article type: Paper
DOI: 10.1039/C8FD00171E
Citation: Faraday Discuss., 2019, Advance Article
  • Open access: Creative Commons BY license
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    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, Advance Article , DOI: 10.1039/C8FD00171E

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