Display options
Cite
Lopez SA, Pyzer-Knapp EO, Simm GN, et al. The Harvard organic photovoltaic dataset. Sci Data. 2016;3:160086doi: 10.1038/sdata.2016.86.
Lopez, S. A., Pyzer-Knapp, E. O., Simm, G. N., Lutzow, T., Li, K., Seress, L. R., Hachmann, J., & Aspuru-Guzik, A. (2016). The Harvard organic photovoltaic dataset. Scientific data, 3160086. https://doi.org/10.1038/sdata.2016.86
Lopez, Steven A, et al. "The Harvard organic photovoltaic dataset." Scientific data vol. 3 (2016): 160086. doi: https://doi.org/10.1038/sdata.2016.86
Lopez SA, Pyzer-Knapp EO, Simm GN, Lutzow T, Li K, Seress LR, Hachmann J, Aspuru-Guzik A. The Harvard organic photovoltaic dataset. Sci Data. 2016 Sep 27;3:160086. doi: 10.1038/sdata.2016.86. PMID: 27676312; PMCID: PMC5037972.
Copy Download .nbib Format: NLM
Share it on

Sci Data. 2016 Sep 27;3:160086. doi: 10.1038/sdata.2016.86.

The Harvard organic photovoltaic dataset.

Scientific data

Steven A Lopez, Edward O Pyzer-Knapp, Gregor N Simm, Trevor Lutzow, Kewei Li, Laszlo R Seress, Johannes Hachmann, Alán Aspuru-Guzik

Affiliations

  1. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
  2. Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, USA.
  3. Computational and Data-Enabled Science and Engineering Graduate Program, University at Buffalo, The State University of New York, Buffalo, New York 14260, USA.
  4. New York State Center of Excellence in Materials Informatics, Buffalo, New York 14203, USA.

PMID: 27676312 PMCID: PMC5037972 DOI: 10.1038/sdata.2016.86

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.

Conflict of interest statement

The authors declare no competing financial interests.

References

  1. Phys Rev Lett. 1996 Oct 28;77(18):3865-3868 - PubMed
  2. Chem Rev. 2012 Jan 11;112(1):289-320 - PubMed
  3. Nat Mater. 2013 Mar;12(3):191-201 - PubMed
  4. PLoS One. 2014 Jan 31;9(1):e86370 - PubMed
  5. Phys Rev B Condens Matter. 1986 Jun 15;33(12):8822-8824 - PubMed
  6. Nat Chem. 2011 Nov 06;4(2):83-9 - PubMed
  7. Phys Chem Chem Phys. 2005 Sep 21;7(18):3297-305 - PubMed
  8. J Chem Theory Comput. 2007 Jan;3(1):289-300 - PubMed
  9. J Chem Phys. 2015 Mar 14;142(10):104104 - PubMed
  10. Sci Data. 2014 Aug 05;1:140022 - PubMed
  11. J Chem Theory Comput. 2011 Aug 9;7(8):2427-2438 - PubMed
  12. J Chem Inf Model. 2010 May 24;50(5):742-54 - PubMed
  13. Phys Chem Chem Phys. 2006 May 7;8(17):1985-93 - PubMed
  14. Phys Rev A Gen Phys. 1988 Sep 15;38(6):3098-3100 - PubMed
  15. J Cheminform. 2011 Oct 07;3:33 - PubMed
  16. Nature. 2014 Jan 9;505(7482):195-8 - PubMed
  17. J Phys Chem Lett. 2013 May 16;4(10):1613-23 - PubMed

Publication Types