Publication: The Harvard organic photovoltaic dataset
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Date
2016
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Nature Publishing Group
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Citation
Lopez, Steven A., Edward O. Pyzer-Knapp, Gregor N. Simm, Trevor Lutzow, Kewei Li, Laszlo R. Seress, Johannes Hachmann, and Alán Aspuru-Guzik. 2016. “The Harvard organic photovoltaic dataset.” Scientific Data 3 (1): 160086. doi:10.1038/sdata.2016.86. http://dx.doi.org/10.1038/sdata.2016.86.
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Abstract
The Harvard Organic Photovoltaic Dataset (HOPV15) presented in this work is a collation of experimental photovoltaic data from the literature, and corresponding quantum-chemical calculations performed over a range of conformers, each with quantum chemical results using a variety of density functionals and basis sets. It is anticipated that this dataset will be of use in both relating electronic structure calculations to experimental observations through the generation of calibration schemes, as well as for the creation of new semi-empirical methods and the benchmarking of current and future model chemistries for organic electronic applications.
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Keywords
Energy, Solar cells, Electronic structure
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