The role of the environment in electronic energy transfer: a molecular modeling perspective

Abstract

The key role of the environment in electronic energy transfer has been underscored in recent experimental and theoretical studies. In this perspective, we provide an overview of novel quantum-mechanical methodologies aimed at describing environment effects in energy transfers. The techniques described include continuum dielectric and atomistic descriptions of the surroundings. We discuss the advantages and limitations of each technique, as well as the main insights that have emerged from their application to solvated dyads and photosynthetic pigment–protein complexes. We finally highlight the aspects that still need to be solved in order to provide a full theoretical route to the study of energy transfer phenomena in complex environments.