Computational High-Throughput Screening of Polymeric Photocatalysts: Exploring the Effect of Composition, Sequence Isomerism and Conformational Degrees of Freedom

11 December 2018, Version 4
This content is a preprint and has not undergone peer review at the time of posting.

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.

Keywords

photocatalysis
water splitting
High-Throughput Virtual Screening
Conjugated Polymers
Screening algorithms
GFN-xTB
semi-empirical

Supplementary materials

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