Ontology highlight
ABSTRACT:
SUBMITTER: Del Frate G
PROVIDER: S-EPMC5123643 | biostudies-literature | 2016 Apr
REPOSITORIES: biostudies-literature
Del Frate Gianluca G Bellina Fabio F Mancini Giordano G Marianetti Giulia G Minei Pierpaolo P Pucci Andrea A Barone Vincenzo V
Physical chemistry chemical physics : PCCP 20160322 14
The present work is aimed at a deeper investigation of two recently synthesized heteroaromatic fluorophores by means of a computational multilayer approach, integrating quantum mechanics (QM) and molecular mechanics (MM). In particular, dispersion of the title dyes in a polymer matrix is studied in connection with potential applications as photoactive species in luminescent solar concentrators (LSCs). Molecular dynamics simulations, based on accurate QM-derived force fields, reveal increased sti ...[more]