eprintid: 10130387 rev_number: 14 eprint_status: archive userid: 608 dir: disk0/10/13/03/87 datestamp: 2021-07-05 15:26:47 lastmod: 2021-09-24 22:01:37 status_changed: 2021-07-05 15:26:47 type: article metadata_visibility: show creators_name: Prentice, AW creators_name: Zwijnenburg, MA title: The Role of Computational Chemistry in Discovering and Understanding Organic Photocatalysts for Renewable Fuel Synthesis ispublished: inpress divisions: UCL divisions: B04 divisions: C06 divisions: F56 keywords: Computational chemistry, exciton dissociation, high-throughput virtual screening, organic photocatalysts, polymer photocatalysts, water splitting, CO2 reduction note: © 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. abstract: 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. date: 2012-06-23 publisher: Wiley official_url: https://doi.org/10.1002/aenm.202100709 oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green verified: verified_manual elements_id: 1872912 doi: 10.1002/aenm.202100709 lyricists_name: Prentice, Andrew lyricists_name: Zwijnenburg, Martinus Antonius lyricists_id: AWPRE31 lyricists_id: MAZWI52 actors_name: Flynn, Bernadette actors_id: BFFLY94 actors_role: owner full_text_status: public publication: Advanced Energy Materials pagerange: 2100709-2100709 citation: Prentice, AW; Zwijnenburg, MA; (2012) The Role of Computational Chemistry in Discovering and Understanding Organic Photocatalysts for Renewable Fuel Synthesis. Advanced Energy Materials p. 2100709. 10.1002/aenm.202100709 <https://doi.org/10.1002/aenm.202100709>. (In press). Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/10130387/1/aenm.202100709.pdf