Coronene: a model for ultrafast dynamics in graphene nanoflakes and PAHs

Abstract

Quantum wavepackets are propagated on the excited states of coronene and circumcoronene in the UV-VIS range to study their time evolution. In the figure, the simulated absorption spectra of both systems over the cathedral of the city of Salamanca.

Microhydration of small protonated polyaromatic hydrocarbons: a first principles study

“…Although computations and experiments on the latter are challenging, recent investigations showed, indeed, that studying the series of small PAHs with increasing size gives several insights on the larger ones. 64–66 Besides, we target shedding light on the microsolvation induced effect of these H + PAHs targeting their physical chemical properties in aqueous solutions.…”