Modeling the Electronic Absorption Spectra of the Indocarbocyanine Cy3.

ABSTRACT: Accurate modeling of optical spectra requires careful treatment of the molecular structures and vibronic, environmental, and thermal contributions. The accuracy of the computational methods used to simulate absorption spectra is limited by their ability to account for all the factors that affect the spectral shapes and energetics. The ensemble-based approaches are widely used to model the absorption spectra of molecules in the condensed-phase, and their performance is system dependent. The Franck-Condon approach is suitable for simulating high resolution spectra of rigid systems, and its accuracy is limited mainly by the harmonic approximation. In this work, the absorption spectrum of the widely used cyanine Cy3 is simulated using the ensemble approach via classical and quantum sampling, a

SUBMITTER: Sorour MI 

PROVIDER: S-EPMC9268038 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature