Ultrafast exciton delocalization and localization dynamics of a perylene bisimide quadruple π-stack: a nonadiabatic dynamics simulation.

Unraveling the photogenerated exciton dynamics of π-stacked molecular aggregates is of great importance for both fundamental studies and industrial applications. Among various π-stacked molecular aggregates, perylene tetracarboxylic acid bisimide (PBI) based aggregates are regarded as one of the prototypes due to their inherent high fluorescence quantum yield and excellent photostability and flexibility in controlling intermolecular forces chemical modifications. However, the exciton dynamics of these PBI based aggregates remain elusive up to now.

Theoretical investigation complexation characteristics and UV-Vis absorption spectral properties of CdTe QDs with four capping agents.

In this paper, density functional theory (DFT) and time-dependent density functional theory (TDDFT) are used to study the complexation characteristics CdTe QDs with four different capping agents, i.e. 3-mercaptopropionic acid (MPA), reduced glutathione (GSH), 1-thioglycerol (TG) and 2-mercaptoethanesulfonate (MES).