Theoretical Investigation of Benzodithiophene-Based Donor Molecules in Organic Solar Cells: From Structural Optimization to Performance Metrics
收藏DataCite Commons2025-05-01 更新2025-05-17 收录
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https://data.mendeley.com/datasets/64tf9v78n3
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资源简介：
This dataset contains results from various computational calculations including geometry optimization, density of states (DOS) analysis, natural transition orbitals (NTO), transition density matrix (TDM) calculations, and total energy computations. These data were generated using Density Functional Theory (DFT) and Time-dependent Density Functional Theory (TD-DFT) methods, specifically utilizing Gaussian09 software.
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Mendeley Data
创建时间：
2024-07-01
