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Fullerene‐based molecular heterojunctions such as the [6,6]‐pyrrolidine‐C60 donor–acceptor conjugate containing triphenylamine (TPA) are potential materials for high‐efficient dye‐sensitized solar cells. In this work, we estimate the rate constants for the photoinduced charge separation and charge recombination processes in TPA‐C60 using the unrestricted and time‐dependent DFT methods. Different schemes...
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