Density-functional theory (DFT) and time-dependent DFT study of the chemical and physical origins of key photoproperties of end-group derivatives of a nonfullerene acceptor molecule for bulk heterojunction organic solar cells - researchr publication

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Walid Taouali, Kamel Alimi, Asma Sindhoo Nangraj, Mark E. Casida. Density-functional theory (DFT) and time-dependent DFT study of the chemical and physical origins of key photoproperties of end-group derivatives of a nonfullerene acceptor molecule for bulk heterojunction organic solar cells. Journal of Computational Chemistry, 44(27):2130-2148, 2023. [doi]

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