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Whether chemical bonding can regulate the excited‐state and optoelectronic properties of donor–acceptor dyads has been largely elusive. In this work, we used electronic structure and nonadiabatic dynamics methods to explore the excited‐state properties of covalently bonded zinc phthalocyanine (ZnPc)‐fullerene (C60) dyads with a 6–6 (or 5–6) bonding configuration in which ZnPc is bonded to two carbon...
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