2026-04-13T16:48:44Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1757392025-12-05T14:09:42Zcom_2072_1057col_2072_478815col_2072_478917

urn:hdl:2445/175739 Toward a unified modeling of environment and bridge-mediated contributions to electronic energy transfer: A fully polarizable QM/MM/PCM approach Caprasecca, Stefano Curutchet Barat, Carles E. Mennucci, Benedetta Transferència d'energia Química quàntica Complexitat computacional Energy transfer Quantum chemistry Computational complexity 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. 2021-03-25T09:35:57Z 2021-03-25T09:35:57Z 2012-11-01 2021-03-25T09:35:58Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: http://dx.doi.org/10.1021/ct300620w Journal of Chemical Theory and Computation, 2012, vol. 8, num. 11, p. 4462-4473 info:eu-repo/grantAgreement/EC/FP7/277755/EU//ENLIGHT (c) American Chemical Society , 2012 info:eu-repo/semantics/openAccess American Chemical Society Articles publicats en revistes (Farmàcia, Tecnologia Farmacèutica i Fisicoquímica)