First TDDFT studies of the plasmonic response of metallic nanostructures focused on systems composed of a few tens of atoms. For instance, in 2008 a TDDFT-based determination of the absorption spectra of small Ag nanoclusters (ranging from 20 to 120 atoms) showed how the energy of the main ...
Fig. 1. Diamond nanocrystal with NV− center in the singlet state. Blue (dark) ball is the nitrogen atom; small white balls are hydrogen atoms. The remaining balls are carbon atoms. Note that the vacancy is at the upper-left side of the nitrogen atom. Density functional theory at the ...
Thiophene is an aromatic heterocyclic compound with one sulfur atom linked in a penta-atomic ring structure. Theoretical calculations indicate a lower aromaticity than benzene, with the participation of the lone electron pairs on sulfur atoms in forming the aromatic π cloud. Due to its unique natu...
The geometries of the structures are energetically optimized using the B3LYP [59] and the CAM-B3LYP [66] functionals and the 6-31G* basis set for H, C, O, F, and S atoms and the quasi-relativistic effective core potential ECP28MWB(SDD) for the Ni atoms [71]. The absorption and ...
The interactions have been further characterized by using several computational tools such as molecular electrostatic potential (MEP) surface, non-covalent index (NCI) plot, and quantum theory of atoms in molecules (QTAIM). The cytotoxic potential of the compounds has been investigated using Trypan ...