The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

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The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

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dc.contributor.author Aspuru-Guzik, Alan
dc.contributor.author Hachmann, Johannes
dc.contributor.author Olivares-Amaya, Roberto
dc.contributor.author Atahan-Evrenk, Sule
dc.contributor.author Amador-Bedolla, Carlos
dc.contributor.author Sanchez-Carrera, Roel
dc.contributor.author Gold-Parker, Aryeh
dc.contributor.author Vogt, Leslie
dc.contributor.author Brockway, Anna M.
dc.date.accessioned 2012-03-13T19:08:18Z
dc.date.issued 2011
dc.identifier.citation Hachmann, Johannes, Roberto Olivares-Amaya, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S. Sánchez-Carrera, Aryeh Gold-Parker, Leslie Vogt, Anna M. Brockway, and Alán Aspuru-Guzik. 2011. The Harvard Clean Energy Project: Large-Scale computational screening and design of organic photovoltaics on the world community grid. Journal of Physical Chemistry Letters 2(17): 2241–2251. en_US
dc.identifier.issn 1948-7185 en_US
dc.identifier.uri http://nrs.harvard.edu/urn-3:HUL.InstRepos:8364968
dc.description.abstract This Perspective introduces the Harvard Clean Energy Project (CEP), a theory-driven search for the next generation of organic solar cell materials. We give a broad overview of its setup and infrastructure, present first results, and outline upcoming developments. CEP has established an automated, high-throughput, in silico framework to study potential candidate structures for organic photovoltaics. The current project phase is concerned with the characterization of millions of molecular motifs using first-principles quantum chemistry. The scale of this study requires a correspondingly large computational resource, which is provided by distributed volunteer computing on IBM’s World Community Grid. The results are compiled and analyzed in a reference database and will be made available for public use. In addition to finding specific candidates with certain properties, it is the goal of CEP to illuminate and understand the structure–property relations in the domain of organic electronics. Such insights can open the door to a rational and systematic design of future high-performance materials. The computational work in CEP is tightly embedded in a collaboration with experimentalists, who provide valuable input and feedback to the project. en_US
dc.description.sponsorship Chemistry and Chemical Biology en_US
dc.language.iso en_US en_US
dc.publisher American Chemical Society en_US
dc.relation.isversionof doi:10.1021/jz200866s en_US
dash.license OAP
dc.title The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid en_US
dc.type Journal Article en_US
dc.description.version Accepted Manuscript en_US
dc.relation.journal Journal of Physical Chemistry Letters en_US
dash.depositing.author Aspuru-Guzik, Alan
dc.date.available 2012-03-13T19:08:18Z

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  • FAS Scholarly Articles [7106]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University

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