High throughput studies of NFA (Non fullerene acceptors) for organic photovoltaic and upconversion
Master list of structures on Google Sheets: https://docs.google.com/spreadsheets/d/1eZgoEimdgv1A14mTULziJpTpHHBFK2vyd8ZkFCNlX_Q/edit?usp=sharing
https://github.com/jarvist/auto-oligomer - PhD era scripts for combinatorial generation of DA oligomers; and rounds of Gaussian based calculation.
Zhao, Z.-W., Omar, Ö.H., Padula, D., Geng, Y., Troisi, A., 2021. Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds. J. Phys. Chem. Lett. 12, 5009–5015. https://doi.org/10.1021/acs.jpclett.1c01010
Padula, D., H. Omar, Ö., Nematiaram, T., Troisi, A., 2019. Singlet fission molecules among known compounds: finding a few needles in a haystack. Energy & Environmental Science 12, 2412–2416. https://doi.org/10.1039/C9EE01508F