2026-04-17T12:11:20Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1757392025-12-05T14:09:42Zcom_2072_1057col_2072_478815col_2072_478917
RECERCAT
author
Caprasecca, Stefano
author
Curutchet Barat, Carles E.
author
Mennucci, Benedetta
2021-03-25T09:35:57Z2021-03-25T09:35:57Z2012-11-012021-03-25T09:35:58Z
Recent studies have unveiled the similar nature of solvent (screening) effects and bridge-mediated contributions to electronic energy transfer, both related to the bridge/solvent polarizability properties. Here, we exploit the similarity of such contributions to develop a fully polarizable mixed QM/discrete/continuum model aimed at studying electronic energy transfer processes in supramolecular systems. In the model, the definition of the three regions is completely flexible and allows us to explore the possibility to describe bridge-mediated contributions by using a polarizable MM description of the linker. In addition, we show that the classical MMPol description of the bridge can be complemented either with an analogous atomistic or with a continuum description of the solvent. Advantages and drawbacks of the model are finally presented and discussed with respect to the system under study.
(c) American Chemical Society , 2012 info:eu-repo/semantics/openAccess
Transferència d'energia
Química quàntica
Complexitat computacional
Energy transfer
Quantum chemistry
Computational complexity
Toward a unified modeling of environment and bridge-mediated contributions to electronic energy transfer: A fully polarizable QM/MM/PCM approach
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion