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 an extensive 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.
- Johannes Hachmann, 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. The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid. The Journal of Physical Chemistry Letters 2, no. 17 (September 2011): 2241–2251.
- Anatoliy N. Sokolov, Sule Atahan-Evrenk, Rajib Mondal, Hylke B. Akkerman, Roel S. Sánchez-Carrera, Sergio Granados-Focil, Joshua Schrier, et al. From Computational Discovery to Experimental Characterization of a High Hole Mobility Organic Crystal. Nature Communications 2 (August 16, 2011): 437.
- Roberto Olivares-Amaya, Carlos Amador-Bedolla, Johannes Hachmann, Sule Atahan-Evrenk, Roel S. Sánchez-Carrera, Leslie Vogt, and Alán Aspuru-Guzik. Accelerated Computational Discovery of High-performance Materials for Organic Photovoltaics by Means of Cheminformatics. Energy & Environmental Science 4, no. 12 (September 22, 2011): 4849.
- Gaurav Giri, Eric Verploegen, Stefan C. B. Mannsfeld, Sule Atahan-Evrenk, Do Hwan Kim, Sang Yoon Lee, Hector A. Becerril, Alán Aspuru-Guzik, Michael F. Toney, and Zhenan Bao. Tuning Charge Transport in Solution-sheared Organic Semiconductors Using Lattice Strain. Nature 480, no. 7378 (December 21, 2011): 504–508.
- Roel S. Sánchez-Carrera, Sule Atahan, Joshua Schrier, and Alán Aspuru-Guzik. Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3- b :2′3′- f ]thieno[3,2- b ]-thiophene Organic Semiconductor. The Journal of Physical Chemistry C 114, no. 5 (February 11, 2010): 2334–2340.
- Roel S. Sánchez-Carrera, M. Carmen Ruiz Delgado, Cristina Capel Ferrón, Reyes Malavé Osuna, Víctor Hernández, Juan T. López Navarrete, and Alán Aspuru-Guzik. Optical Absorption and Emission Properties of End-capped Oligothienoacenes: A Joint Theoretical and Experimental Study. Organic Electronics 11, no. 10 (October 2010): 1701–1712.