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

Abstract

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.

Authors:
 [1];  [1];  [2];  [3]; ORCiD logo [1]
  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
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
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
OSTI Identifier:
1606543
Grant/Contract Number:  
AC02-06CH11357; ONR-61838804; 70NANB19H005
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 10; Journal Issue: 21; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Biological databases; Organic compounds; Excited states; Materials; Solar energy

Citation Formats

Abreha, Biruk G., Agarwal, Snigdha, Foster, Ian, Blaiszik, Ben, and Lopez, Steven A. Virtual Excited State Reference for the Discovery of Electronic Materials Database: An Open-Access Resource for Ground and Excited State Properties of Organic Molecules. United States: N. p., 2019. Web. doi:10.1021/acs.jpclett.9b02577.
Abreha, Biruk G., Agarwal, Snigdha, Foster, Ian, Blaiszik, Ben, & Lopez, Steven A. Virtual Excited State Reference for the Discovery of Electronic Materials Database: An Open-Access Resource for Ground and Excited State Properties of Organic Molecules. United States. https://doi.org/10.1021/acs.jpclett.9b02577
Abreha, Biruk G., Agarwal, Snigdha, Foster, Ian, Blaiszik, Ben, and Lopez, Steven A. Wed . "Virtual Excited State Reference for the Discovery of Electronic Materials Database: An Open-Access Resource for Ground and Excited State Properties of Organic Molecules". United States. https://doi.org/10.1021/acs.jpclett.9b02577. https://www.osti.gov/servlets/purl/1606543.
@article{osti_1606543,
title = {Virtual Excited State Reference for the Discovery of Electronic Materials Database: An Open-Access Resource for Ground and Excited State Properties of Organic Molecules},
author = {Abreha, Biruk G. and Agarwal, Snigdha and Foster, Ian and Blaiszik, Ben and Lopez, Steven A.},
abstractNote = {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.},
doi = {10.1021/acs.jpclett.9b02577},
journal = {Journal of Physical Chemistry Letters},
number = 21,
volume = 10,
place = {United States},
year = {2019},
month = {10}
}

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Figures / Tables:

Scheme 1 Scheme 1: Examples of $π$-conjugated and aromatic molecule and their applications.

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