%0 Journal Article
%A Prentice, AW
%A Zwijnenburg, MA
%D 2012
%F discovery:10130387
%I Wiley
%J Advanced Energy Materials
%K Computational chemistry, exciton dissociation, high-throughput virtual  screening, organic photocatalysts, polymer photocatalysts, water  splitting, CO2 reduction
%P 2100709-2100709
%T The Role of Computational Chemistry in Discovering and Understanding Organic Photocatalysts for Renewable Fuel Synthesis
%U https://discovery.ucl.ac.uk/id/eprint/10130387/
%X In this review the role computational chemistry plays in helping to rationalize the ability of organic materials, such as conjugated polymers, to drive photocatalytic water splitting and carbon dioxide reduction, and the discovery of new organic photocatalysts, is reviewed. The ways in which organic photocatalysts differ from their inorganic counterparts, the mechanism by which such materials, when illuminated, reduce protons or CO2 and oxidize water or sacrificial donors, and how this can be studied using computational methods, as well as the high-throughput virtual screening of organic materials as photocatalysts, are discussed. Finally, the current opportunities and challenges associated with studying photocatalysts computationally, are examined.
%Z © 2021 The Authors. Advanced Energy Materials published by Wiley-VCH GmbH    This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.