Accurate Modeling of Excitonic Coupling in Cyanine Dye Cy3.

ABSTRACT: Accurate modeling of excitonic coupling in molecules is of great importance for inferring the structures and dynamics of coupled systems. Cy3 is a cyanine dye that is widely used in molecular spectroscopy. Its well-separated excitation bands, high sensitivity to the surroundings, and the high energy transfer efficiency make it a perfect choice for excitonic coupling experiments. Many methods have been used to model the excitonic coupling in molecules with varying degrees of accuracy. The atomic transition charge model offers a high-accuracy and cost-effective way to calculating the excitonic coupling. The main focus of this work is to generate high-quality atomic transition charges that can accurately model the Cy3 dye's transition density. The transition density of the excitation of the g

SUBMITTER: Sorour MI 

PROVIDER: S-EPMC8765003 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature