Experimental high-throughput screening of chemicals is used in academia and industry to identify new molecules for drug candidates and materials chemistry. There is an estimated 1023 synthetically-accessible organic molecules, thus experimentally screening this vast chemical space is not feasible. Virtual screening of new molecules and materials can expand the search space and minimize the costs of trial-and-error based experimentation. The optimized molecular structures and electronic properties obtained from these high-throughput computations can be organized in databases which facilitate the development of quantitative-structure-property relationships to guide the discovery of novel, green materials for organic photovoltaics and organic redox flow batteries. However, there is a notable lack of a large source of predicted excited-state geometries and electronic properties. VERDE materials DB is a searchable, open-access database of computed ground and excited state properties of light-responsive, π-conjugated organic molecules which are of interest for applications in green chemistry, organic photovoltaics, and organic redox flow batteries. The purpose of VERDE materials DB is to provide a source of high-quality structures and properties to support and advance materials research and applications of machine learning in chemistry. VERDE materials DB provides DFT-optimized structures of molecules for a wide range of electronic states including S0, SN, T1, and radical cations. In addition, many properties of interest to physical chemists and materials scientists are computed including ionization potentials, redox potentials, vertical excitation energies, 0-0 transition energies, and dipole moments. All calculations are performed using M06/6-31+(G,d). To date, over 13,000 calculations have been performed on over 1,500 organic molecules. We anticipate materials and data scientists leveraging this dataset to develop improved QSAR models and more rapidly discover useful chemicals.

Virtual excited state reference for the discovery of electronic materials database (VERDE materials DB): Open-access resource for ground and excited state properties of organic molecules

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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