A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag2/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 10...

in this study, the radial distribution and gravimetric storage capacities of hydrogen on coronene (c24h12) and its si substituted forms, c24h12, c24-nsinh12 (n= 4-24), have been investigated at 298 k and 0.1 mpa (standard situation) using (n,v,t) monte carlo simulation by lennard-jones (lj) 12-6 potential. the results show that the increase of number of silicon substitution doesn’t have any eff...

Two stage self-assembly of novel coronene monoimide (CMI) based gels that results in resurfacing of monomer emission in the aggregated state is reported. This process is attributed to a frustrated head-head dipolar assembly forced by hydrogen bonding.

The use of the long-lived fluorescence probe coronene (mean value of tau(FL) approximately 200 ns) is described for investigating submicrosecond lipid dynamics in DPPC model bilayer systems occurring below the lipid phase transition. Time-resolved fluorescence emission anisotropy decay profiles, measures as a function of increasing temperature toward the lipid-phase transition temperature (T(C)...

Global optimization reveals that aggregation is enhanced for coronene substituted with carboxylic and amine groups, which due to the influence of weak hydrogen bonds stronger electrostatic contributions.

Ultraviolet photolysis of various coronene-ice mixtures at low temperature and pressure caused the addition of amino (”NH2), methyl (”CH3), methoxy (”OCH3), cyano/isocyano (”CN, ”NC), and acid (”COOH) functional groups to the polycyclic aromatic hydrocarbon (PAH) coronene (C24H12), in addition to previously reported alcohol (”OH) and ketone (>C»O) formation. This work represents the first exper...

The large polycyclic aromatic hydrocarbon molecules coronene, benzo[GHI]perylene, and anthracene have been ionized with femtosecond laser pulses at low laser intensities and the ionization process studied with velocity map imaging spectroscopy, supplemented with ion yield measurements. The electron spectra of coronene and benzo[GHI]perylene are structureless. Based on fluence and pulse duration...

We have carefully investigated the structural and electronic properties of coronene and some of its fluorinated and chlorinated derivatives, including full periphery substitution, as well as the preferred orientation of the non-covalent dimer structures subsequently formed. We have paid particular attention to a set of methodological details, to first obtain single-molecule magnitudes as accura...

The use of a coronene guest template directs the formation of a 2D Kagomé network in preference to alternative close packed and parallel hydrogen-bonded structures of tetracarboxylic acid tectons self-assembled from solution on a graphite surface.