Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates by Yasi Dai, Alessandro Calzolari, Maria Zubiria-Ulacia, David Casanova, Fabrizia Negri

“…Intermolecular interactions modulate the electro-optical properties of molecular materials and the nature of low-lying exciton states. Molecular materials composed by oligoacenes are extensively investigated for their semiconducting and optoelectronic properties. …”
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Eclipsed and Twisted Excimers of Pyrene and 2-Azapyrene: How Nitrogen Substitution Impacts Excimer Emission by Yasi Dai, Filippo Rambaldi, Fabrizia Negri

“…Here, we use time-dependent density functional theory (TD-DFT) calculations to investigate the low-lying exciton states of dimers of pyrene and 2-azapyrene. …”
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Impact of Di- and Poly-Radical Characters on the Relative Energy of the Doubly Excited and <inline-formula><math display="inline"><semantics><mrow><msub><mi>L</mi><mi>a</mi></msu... by Yasi Dai, Juan-Carlos Sancho-García, Fabrizia Negri

“…Owing to their di- and poly-radical character, low-lying excited states dominated by doubly excited configurations are expected to become more important for longer members of both linear and cyclic molecules. …”
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