verdedb

verdedb provides a database of density functional theory (DFT)-computed ground- and excited-state structures and photophysical properties for light-responsive π-conjugated organic molecules to support discovery of electronic materials.

Key Features:

• Database: VERDE Materials Database (VERDE DB) is a repository of computational results for light-responsive π-conjugated organic molecules.
• Extensive Data Collection: Includes results from both active and past virtual screening studies covering a broad set of candidate molecules.
• Density Functional Theory (DFT) Calculations: Over 11,000 DFT calculations were performed on more than 1,282 molecules to determine ground- and excited-state structures and properties.
• Photophysical Properties: Computed ground- and excited-state data are used to derive photophysical properties characterizing electronic behavior under illumination.

Scientific Applications:

• Green Chemistry: Facilitates selection and design of light-responsive π-conjugated molecules for environmentally oriented chemical processes.
• Organic Solar Cells: Supports identification of molecular structures and photophysical properties relevant to efficiency and stability in organic photovoltaics.
• Organic Redox Flow Batteries: Provides computed properties and insights into molecular interactions that affect redox stability and energy storage performance.

Methodology:

Virtual screening methodologies coupled with density functional theory (DFT) calculations were used to compute ground- and excited-state structures and derive photophysical properties.