6 research outputs found

    A decade of DNA-hybrid catalysis: from innovation to comprehension

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    crosscheck: This document is CrossCheck deposited identifier: Michael Smietana (ORCID) identifier: Stellios Arseniyadis (ORCID) identifier: Stellios Arseniyadis (ResearcherID) copyright_licence: The Royal Society of Chemistry has an exclusive publication licence for this journal history: Received 22 January 2017; Accepted 23 April 2017; Accepted Manuscript published 25 April 2017; Advance Article published 9 May 2017We would like to thank the Agence Nationale de la Recherche for funding – the NCiS project (ANR-2010-JCJC-715-1) and the D-CYSIV project (ANR-2015-CE29-0021-01

    Mapping the optoelectronic property space of small aromatic molecules

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    Small aromatic molecules and their quinone derivatives find use in organic transistors, solar-cells, thermoelectrics, batteries and photocatalysts. These applications exploit the optoelectronic properties of these molecules and the ease by which such properties can be tuned by the introduction of heteroatoms and/or the addition of functional groups. We perform a high-throughput virtual screening using the xTB family of density functional tight-binding methods to map the optoelectronic property space of ~250,000 molecules. The large volume of data generated allows for a broad understanding of how the presence of heteroatoms and functional groups affect the ionisation potential, electron affinity and optical gap values of these molecular semiconductors, and how the structural features – on their own or in combination with one another – allow access to particular regions of the optoelectronic property space. Finally, we identify the apparent boundaries of the optoelectronic property space for these molecules: regions of property space that appear off limits for any small aromatic molecule

    Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells

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    Organic dyes based on conjugated chromophores such as diketopyrrolopyrrole (DPP) have a large range of uses beyond providing colour to other materials, such as in dye-sensitized solar cells, dye-sensitized photoelectrochemical cells, dye-sensitized colloidal photocatalysts and organic photovoltaics. We perform a high-throughput virtual screening using the xTB family of density functional tight-binding methods to map the optoelectronic property space of ∼45 000 DPP dyes. The large volume of data at our disposal allows us to probe the difference between symmetric and asymmetric dyes and to identify the apparent boundaries of the optoelectronic property space for these dyes, as well as which substituents give access to particular combinations of properties. Finally, we use our dataset to screen for DPP dyes that can drive the reduction of protons to molecular hydrogen when illuminated as part of dye-sensitized photoelectrochemical cells or dye-sensitized colloidal photocatalysts, or as dyes for TiO2-based dye-sensitized solar cells

    Computational high-throughput screening of polymeric photocatalysts: exploring the effect of composition, sequence isomerism and conformational degrees of freedom

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    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

    Polymer photocatalysts for solar-to-chemical energy conversion

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