Login
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
.