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Tuesday, May 15, 2012
1:00 PM - 2:30 PM
CNLS Conference Room (TA-3, Bldg 1690)

Colloquium

Finding renewable energy materials using one screensaver at a time: Combinatorial quantum chemistry for organic photovoltaics.

Alan Aspuru-Guzik
Harvard University, Department of Chemistry and Chemical Biology

During this talk, I will describe our group's efforts in the Clean Energy Project (http://cleanenergy.harvard.edu) , a collaboration with the IBM World Community Grid to search for novel materials for organic photovoltaics and organic electronics using computational resources from volunteer donors around the world. Our project aims to find new materials using techniques from ab initio quantum chemistry combined with cheminformatics tools that are usually employed for the discovery of novel pharmaceutical compounds. To date, we have computed more than five million structures using first-principles methods, and have analyzed three million using cheminformatics. I will describe our progress so far, and describe immediate goals. A computationally-predicted material with an unusally high hole mobilty of 13 cm2/Vs was synthesized by Zhenan Bao's group at Stanford. I will describe this experimental collaboration as well.

Host: Sergei Tretiak, T-1, 667-8351