Physical Chemistry Chemical Physics · 2017 · 37 citations · 51 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryMolecular PhysicsOrganic ChemistryOrganic SemiconductorsPhotochemical SynthesisPhotochemistryPhotovoltaic MaterialsSolar Cell MaterialsSolar CellsChromophore DesignConjugated Polymer StructuresDye-sensitized Solar CellsElectron TransferElectron Transfer DynamicsOrganic PhotovoltaicsPhotochemical Functionalizationπ-π Interactions
) has been construed in terms of ICT from the pyrene core to rhodanine-3-acetic acid via conjugated π-spacers. Electrochemical data also reveal that the HOMO and LUMO energy levels are fine-tuned by incorporating different π-spacers between pyrene and rhodanine-3-acetic acid. On the basis of the optimized DSC test conditions, the best performance was found for PBRA, in which a benzene group is the conjugated π-spacer. The divergence in the photovoltaic behaviors of these dyes was further explicated by femtosecond fluorescence and electrochemical impedance spectroscopy.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
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Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text
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