March 26, 2019The Journal of Chemical Physics51 citations

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

BSBaimei ShiXi’an University DNDana NachtigallováVSB - Technical University of Ostrava AAAdélia J. A. AquinoTexas Tech University

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Abstract

, and the first bright state based on the coronene series was made. The extrapolated excitation energies closest to experimental measurements on graphene quantum dots were obtained by TD-CAM-B3LYP.

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synapsesocial.com/papers/69fc60ea9e6ef74da178dcd7 https://doi.org/https://doi.org/10.1063/1.5086760

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