Publications
Selected publications
- Singlet fission molecules among known compounds: finding a few needles in a haystack (Journal article - 2019)
- High-throughput virtual screening for organic electronics: a comparative study of alternative strategies (Journal article - 2021)
- Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds (Journal article - 2022)
- Identification of Unknown Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening. (Journal article - 2023)
2024
Fine-tuning GPT-3 for machine learning electronic and functional properties of organic molecules.
Xie, Z., Evangelopoulos, X., Omar, Ö. H., Troisi, A., Cooper, A. I., & Chen, L. (2024). Fine-tuning GPT-3 for machine learning electronic and functional properties of organic molecules.. Chemical science, 15(2), 500-510. doi:10.1039/d3sc04610a
2023
Identification of Unknown Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening.
Omar, Ö. H., Xie, X., Troisi, A., & Padula, D. (2023). Identification of Unknown Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening.. Journal of the American Chemical Society, 145(36), 19790-19799. doi:10.1021/jacs.3c05452
2022
Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds
Omar, O. H., Nematiaram, T., Troisi, A., & Padula, D. (2022). Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds. SCIENTIFIC DATA, 9(1). doi:10.1038/s41597-022-01142-7
2021
High-throughput virtual screening for organic electronics: a comparative study of alternative strategies
Omar, O. H., del Cueto, M., Nematiaram, T., & Troisi, A. (2021). High-throughput virtual screening for organic electronics: a comparative study of alternative strategies. JOURNAL OF MATERIALS CHEMISTRY C, 9(39), 13557-13583. doi:10.1039/d1tc03256a
Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds
Zhao, Z. -W., Omar, O. H., Padula, D., Geng, Y., & Troisi, A. (2021). Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12(20), 5009-5015. doi:10.1021/acs.jpclett.1c01010
Investigating the Role and Scope of Catalysts in Inverse Vulcanization
Dodd, L. J., Omar, O., Wu, X., & Hasell, T. (2021). Investigating the Role and Scope of Catalysts in Inverse Vulcanization. ACS CATALYSIS, 11(8), 4441-4455. doi:10.1021/acscatal.0c05010
Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design
Zhao, K., Omar, Ö. H., Nematiaram, T., Padula, D., & Troisi, A. (n.d.). Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design. Journal of Materials Chemistry C, 9(9), 3324-3333. doi:10.1039/d1tc00002k
2020
Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity
Omar, Ö. H., Padula, D., & Troisi, A. (n.d.). Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity. Chemphotochem. doi:10.1002/cptc.202000098
2019
Singlet fission molecules among known compounds: finding a few needles in a haystack
Padula, D., Omar, O. H., Nematiaram, T., & Troisi, A. (2019). Singlet fission molecules among known compounds: finding a few needles in a haystack. Energy and Environmental Science, 12(8), 2412-2416. doi:10.1039/c9ee01508f