Electronic, redox, and optical property prediction of organic π-conjugated molecules through a hierarchy of machine learning approaches

Bhat, Vinayak; Sornberger, Parker; Pokuri, Balaji Sesha Sarath; Duke, Rebekah; Ganapathysubramanian, Baskar; Risko, Chad

high-throughput DFT molecular structures

Organizations

MDF Open

Year

2022

Source Name

ocelot_chromophore_v1

Contacts

ocelot@l.uky.edu chad.risko@uky.edu

DOI

10.18126/iqex-p27w View on Datacite

Get the Data

The dataset of organic pi-conjugated molecules chromophore descriptors for electronic, optical, and redox properties computed with DFT. The dataset is a part of the OCELOT database.