The Harvard organic photovoltaic dataset.
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.
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
Steven A
SA
Lopez
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
Edward O
EO
Pyzer-Knapp
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
Gregor N
GN
Simm
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
Trevor
T
Lutzow
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
Kewei
K
Li
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
Laszlo R
http://orcid.org/0000-0002-7317-4322
LR
Seress
Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, USA.|Computational and Data-Enabled Science and Engineering Graduate Program, University at Buffalo, The State University of New York, Buffalo, New York 14260, USA.|New York State Center of Excellence in Materials Informatics, Buffalo, New York 14203, USA.
Johannes
J
Hachmann
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
Alán
A
Aspuru-Guzik
Phys Rev Lett. 1996 Oct 28;77(18):3865-3868
10062328
Chem Rev. 2012 Jan 11;112(1):289-320
22191548
Nat Mater. 2013 Mar;12(3):191-201
23422720
PLoS One. 2014 Jan 31;9(1):e86370
24497944
Phys Rev B Condens Matter. 1986 Jun 15;33(12):8822-8824
9938299
Nat Chem. 2011 Nov 06;4(2):83-9
22270624
Phys Chem Chem Phys. 2005 Sep 21;7(18):3297-305
16240044
J Chem Theory Comput. 2007 Jan;3(1):289-300
26627172
J Chem Phys. 2015 Mar 14;142(10):104104
25778905
Sci Data. 2014 Aug 05;1:140022
25977779
J Chem Theory Comput. 2011 Aug 9;7(8):2427-2438
21836824
J Chem Inf Model. 2010 May 24;50(5):742-54
20426451
Phys Chem Chem Phys. 2006 May 7;8(17):1985-93
16633685
Phys Rev A Gen Phys. 1988 Sep 15;38(6):3098-3100
9900728
J Cheminform. 2011 Oct 07;3:33
21982300
Nature. 2014 Jan 9;505(7482):195-8
24402280
J Phys Chem Lett. 2013 May 16;4(10):1613-23
26282968