The Cover Feature illustrates the solvation of proton by water at aromatic-water interface. authors show, using first principles calculations, that Eigen or Zundel Features are formed on top benzene, coronene dodecabenzocoronene depending aromatic ring size. More information can be found in Research Article Muthuramalingam Prakash, Majdi Hochlaf and co-workers.

Measures of the irregularity of chemical graphs could be helpful for QSAR/QSPR studies and for the descriptive purposes of biological and chemical properties, such as melting and boiling points, toxicity and resistance. Here we consider the following four established irregularity measures: the irregularity index by Albertson, the total irregularity, the variance of vertex degrees and the Collat...

In a recent contribution, we examined the effect of 10- and 14-center circuits on the nucleus-independent chemical shifts NICSs using multicenter bond indices (MCBIs) (Fias et al., J Comput Chem 2008, 29, 358). In this study, the nonlocal contributions to the NICS are further investigated for a larger set of polycyclic aromatic hydrocarbons (PAHs). To achieve this, the NICSs are predicted using...

The adsorption of Ag, Au, and Pd atoms on benzene, coronene, and graphene has been studied using post Hartree-Fock wave function theory (CCSD(T), MP2) and density functional theory (M06-2X, DFT-D3, PBE, vdW-DF) methods. The CCSD(T) benchmark binding energies for benzene-M (M = Pd, Au, Ag) complexes are 19.7, 4.2, and 2.3 kcal/mol, respectively. We found that the nature of binding of the three m...