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

Journal Article · 22 October 2019 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.9b02577 · OSTI ID:1606543

Abreha, Biruk G. ^[1]; Agarwal, Snigdha ^[1]; Foster, Ian ^[2]; Blaiszik, Ben ^[3]; Lopez, Steven A.  ^[1]

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1. Northeastern Univ., Boston, MA (United States)
2. Argonne National Lab. (ANL), Lemont, IL (United States); Univ. of Chicago, IL (United States)
3. Argonne National Laboratory, Lemont, Illinois 60439, United States; University of Chicago, Chicago, Illinois 60637, United States

This letter announces the Virtual Excited State Reference for the Discovery of Electronic Materials Database (VERDE materials DB), the first database to include downloadable excited-state structures (S₀, S₁, T₁) and photophysical properties. Furthermore, VERDE materials DB is searchable, open-access via www.verdedb.org , and 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 1 500 molecules to obtain frontier molecular orbitals and photophysical properties, including excitation energies, dipole moments, and redox potentials. To improve community access, we have made VERDE materials DB available via an integration with the Materials Data Facility. We are leveraging VERDE materials DB to train machine learning algorithms to identify new materials and structure–property relationships between molecular ground- and excited-states. We present a case-study involving photoaffinity labels, including predictions of new diazirine-based photoaffinity labels anticipated to have high photostabilities.

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL (United States)
• Sponsoring Organization: US Department of the Navy, Office of Naval Research (ONR); Northeastern University (NEU); US Department of Commerce; National Institute of Standards and Technology (NIST); USDOE
• Grant/Contract Number: AC02-06CH11357
• OSTI ID: 1606543
• Journal Information: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 21 Vol. 10; ISSN 1948-7185
• Publisher: American Chemical SocietyCopyright Statement
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Biological databases
Organic compounds
Excited states
Materials
Solar energy