A paper about the database created using the results from The Clean Energy Project was published online in the proceedings of the journal "Energy & Environmental Science" from the Royal Society of Chemistry on October 25, 2013.
"Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry - the Harvard Clean Energy Project"
Lay Person Abstract:
Using World Community Grid, the Harvard research team was able to create a very large database containing properties about 2.3 million kinds of organic molecules, to assess their suitability in making solar cells. The paper describes the data base, their approach to validating the results, and highlights promising compounds that merit additional study. The data has been made freely available to scientists around the world.
Technical Abstract:
The virtual high-throughput screening framework of the Harvard Clean Energy Project allows for the computational assessment of candidate structures for organic electronic materials - in particular photovoltaics - at an unprecedented scale. We report the most promising compounds that have emerged after studying 2.3 million molecular motifs by means of 150 million density functional theory calculations. Our top candidates are analyzed with respect to their structural makeup in order to identify important building blocks and extract design rules for efficient materials. An online database of the results is made available to the community.
Access to Paper:
To view the paper, please click here.