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

preprint
revised on 10.12.2018 and posted on 11.12.2018 by isabelle Heath-Apostolopoulos, Liam Wilbraham, Martijn Zwijnenburg
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.

Funding

EPSRC (EP/N004884/1)

History

Email Address of Submitting Author

m.zwijnenburg@ucl.ac.uk

Institution

University College London

Country

United Kingdom

ORCID For Submitting Author

0000-0001-5291-2130

Declaration of Conflict of Interest

no conflict of interest

Version Notes

Clarified definition of degree of segregation

Exports