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Virtual Excited State Reference for the Discovery of Electronic Materials Database (VERDE Materials DB): An Open-Access Resource for Ground and Excited State Properties of Organic Molecules

preprint
revised on 15.10.2019 and posted on 16.10.2019 by Biruk Abreha, Snigdha Agarwal, Ian Foster, Ben Blaiszik, Steven Lopez
VERDE materials DB is open-access and searchable via http://www.verdedb.org. It is focused on light-responsive π-conjugated organic molecules with applications in green chemistry, organic solar cells, and organic redox flow batteries. It includes results of our active and past virtual screening studies; to date, more than 13,000 density functional theory (DFT) calculations have been performed on at least 1,500 molecules to obtain ground- and excited-state structures and photophysical properties.

Funding

DE-AC02-06CH11357

Department of Commerce 70NANB19H005

National Institute of Standards and Technology CHiMaD

Office of Naval Research ONR-61838804

History

Email Address of Submitting Author

s.lopez@northeastern.edu

Institution

Northeastern University

Country

United States

ORCID For Submitting Author

0000-0002-8418-3638

Declaration of Conflict of Interest

None

Version Notes

First version

Exports