Theoretical study of the electronic structure, NonLinear Optical (NLO) properties, and natural bonding orbital (NBO) analysis of 18-crown-6were investigated using Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is a nonlinear compound indicated from the dihedral angles.  Natural bonding orbital analys...

The electronic structure, Non-Linear Optical (NLO) properties and Natural Bonding Orbital (NBO) analysis of 1,4-dioxane were investigated using the theoretical study of Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear as indicated from the dihedral angles.  Natural bonding orbital analysis has been analyzed in terms...

We consider the contribution of electron-electron interactions to the orbital magnetization of a twodimensional electron gas, focusing on the ballistic limit in the regime of negligible Landau-level spacing. This regime can be described by combining diagrammatic perturbation theory with semiclassical techniques. At sufficiently low temperatures, the interaction-induced magnetization overwhelms ...

‎In addition to his countless contributions to spectral graph theory‎, some works of Dragos Cvetkovic are concerned with chemical problems‎. These are briefly outlined‎, ‎with emphasis on his collaboration with‎ ‎the present author‎.

We study the transformation of the statistical mechanics of N particles to the statistical mechanics of fields, that are the collective coordinates, describing the system. We give an explicit expression for the functional Fourier transform of the Jacobian of the transformation from particle to collective coordinate and derive the Fokker-Planck equation in terms of the collective coordinates. Si...

ConspectusThe ring currents of aromatic and antiaromatic molecules are remarkable emergent phenomena. A current is a quantum-mechanical feature the whole system, its existence cannot be inferred from properties individual components ring. Huckel's rule states that when an molecule with circuit [4n + 2] π electrons placed in magnetic field, field induces creates opposing external inside In contr...

In this work, we demonstrated the logic gate design using pyrrole based single molecular field effect transistor (FET) for the first time. The semi empirical quantum transport method, which is applying non-equilibrium Green’s function (NEGF) in combination with self-consistent extended Huckel theory (SCEHT), has been adopted to study the charge transport characteristics of a modeled device. By ...

the protonation of different species of glycylisoleucine were studied in the ph range of 1.5 - 10 at25 °c using potentiometric technique. investigations were performed in sodium perchlorate andtetraethylammonium iodide as background electrolytes at i (0.1, 0.2, 0.3, 0.4, 0.5, and 0.6) moldm-3. the parameters based on the protonation constants were calculated, and their dependenceson ionic stren...

Herein, the interaction of hydrogen sulfide with inside and outside single-wall carbon nanotube of (5,0) and (5,5) is investigated using density functional theory at B3LYP/6-31G* level of theory in the gaseous phase by Gaussian 09. The adsorption energies, thermodynamic properties, highest occupied molecular orbital, lowest unoccupied molecular orbital, energy gaps, and partial charges of the i...