Quantum-Classical Approach for Calculations of Absorption and Fluorescence: Principles and Applications.

ABSTRACT: Absorption and fluorescence spectroscopy techniques provide a wealth of information on molecular systems. The simulations of such experiments remain challenging, however, despite the efforts put into developing the underlying theory. An attractive method of simulating the behavior of molecular systems is provided by the quantum-classical theory─it enables one to keep track of the state of the bath explicitly, which is needed for accurate calculations of fluorescence spectra. Unfortunately, until now there have been relatively few works that apply quantum-classical methods for modeling spectroscopic data. In this work, we seek to provide a framework for the calculations of absorption and fluorescence lineshapes of molecular systems using the methods based on the quantum-classical Liouville

SUBMITTER: Braver Y 

PROVIDER: S-EPMC8719324 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature