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Characteristic intramolecular and intermolecular interactions evidenced by the calculations, were emphasized.New D-π-spacer-A model compound dye sensitizers (or dyes) are developed using digital structures for organic dyes sensitized solar cells (DSSCs) applications. Based on our previous studies, the model D-π-spacer-A dyes contain building blocks of a di(-carboxy)-phenylamine as the electron donor and a perylene monoimide as the electron acceptor. The new D-π-spacer-A dyes are constructed through variations of a set of three model π-spa
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