Fullerenes are carbon molecules that form polyhedral cages. Their bond structures are
exactly the planar cubic graphs that have only pentagon and hexagon faces. Strikingly, a …

This review is about potential energy surfaces. In general, the potential energy, of a system
of N interacting particles, is a function of 3N spatial coordinates: V= V ({rj}),(1 5 i 5 N), or V= V …

New medicinally active chelates were prepared from Cu (II), VO (II), Ag (I) and Pd (II) ions
with N-(1H-Benzoimidazol-2-yl)-guanidine, BIG ligand. The ligand performed as bi-dentate …

Natural bond orbital analysis, salvation, and substituent effects of electron-releasing (–CH3,–
OH) and electron-withdrawing (–Cl,–NO2,–CF3) groups at para positions on the molecular …

A reduced HOMO− LUMO gap, which is defined as the HOMO− LUMO energy separation of
a molecule divided by that of the hypothetical polyene reference, can be used as an index of …

Theoretical calculations are presented for the effect on the HOMO− LUMO gap due to the
successive addition of aromatic rings and their different distributions, isomers, for polycyclic …

Novel two-dimensional (2D) materials with promising and tunable nonlinear optical (NLO)
properties are desirable for the development of optoelectronic nanodevices. Here, the …

Early reports on the formation of the higher fullerenes C76, C78, C84, C90, and C94 by
resistive heating of graphite stimulated theoretical calculations of possible cage structures …

A general and convenient method is described by which one can obtain the point group, the
13C NMR pattern, and the number of IR‐and Raman‐active vibrations of any given fullerene …

The density functional theory calculation has been carried out for the analysis of 5-
chlorouracil using DFT/Gaussian 09 with GAR2PED. Recorded experimental spectra for …