Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine–Cytosine Pair

We introduce a method (FrD-LVC) based on a fragment diabatization (FrD) for the parametrization of a linear vibronic coupling (LVC) model suitable for studying the photophysics of multichromophore systems. In combination with effective quantum dynamics (QD) propagations with multilayer multiconfigur...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of chemical theory and computation 2021-08, Vol.17 (8), p.4660-4674
Hauptverfasser:	Green, James A, Yaghoubi Jouybari, Martha, Asha, Haritha, Santoro, Fabrizio, Improta, Roberto
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge transfer Coupling Density functional theory Dynamics Electron states Excitation Excitons Hydrogen bonding Multilayers Parameterization Quantum theory System effectiveness Time dependence
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!