Computational Insights into Phthalimide-Core Non-Fullerene Acceptors for Next-Generation Organic Solar Cells
收藏Mendeley Data2026-04-09 收录
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https://data.mendeley.com/datasets/rxfr3b5wbz/1
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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.
提供机构：
Taif University; University of Agriculture Faisalabad; Shenzhen MSU-BIT University; Jazan University Faculty of Science; Al Zahraa University Hospital
