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Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles

Alfonso Hernandez, Laura ; Nelson, Tammie ; Gelin, Maxim F. ; Lupton, John M. ; Tretiak, Sergei ; Fernandez-Alberti, Sebastian


The interchromophoric energy-transfer pathways between weakly coupled units in a pi-conjugated phenylene-ethynylene macrocycle and its half-ring analogue have been investigated using the nonadiabatic excited-state molecular dynamics approach. To track the flow of electronic transition density between macrocycle units, we formulate a transition density flux analysis adapted from the statistical ...


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