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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
preprintsubmitted on 04.09.2019, 15:01 and posted on 06.09.2019, 15:54 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 11,000 density functional theory (DFT) calculations have been performed on at least 1,282 molecules to obtain ground- and excited-state structures and photophysical properties.