Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, dipole moment hybrid, molecular weight, heat of formation and zero-point energy of 60 normal and branched alkanes were examined using topology molecular indices. All the electronic properties were calculated using semi-empirical self-consistent molecular orbital theory. The relationship of electronic calculation properties with seven models of topology indices based on degree and/or distance were obtained in terms of their correlation, regression and principal component analysis. Most of the properties were well-modelled (r² > 0.82) by topology molecular indices except the dipole moment point-charge and hybrid. The PCA resulted

    Utilizing first principles calculations within PW91 exchange-correlation method, we investigated a boron sheet that exhibits related electronic properties. The 2-dimensional boron sheet is flattened and has an atomic structure where the pair cores of every three ordered hexagons within the hexagonal network are loaded up by extra atoms, which saves the triangular lattice symmetry. The boron sheet takes possession of intrinsic metal properties and the electronic bands are comparable to the  bands of the graphene that are close to the Fermi level. The real and imaginary parts of the dielectric function show a metallic or semiconductor behaviour, depending on the electric field direction.

    Hepatitis-B (HBV) is a viral disease cause liver damage, cirrhosis, fibrosis and hepatocellular carcinoma. Present study attempted to elucidate the biochemical and haematological markers other than Australia antigen, of hepatitis,B,vairusV (HBsAg) for better assessment of HBV infection.  The present study was conducted on 76 men, 50 of them were found to be HBeAg positive and 26 were negative, mean age was53±5.7years. Haematological parameters such as Absolute  Erythrocyte( Abs  Eryt), Absolute Leukocyte(Abs Leuk) , Haemoglobin(Hb), Packed Cell Volume(PCV),Mean Corpuscular Volume (MCV), Red Cell Distribution Width (RDW), Mean  Corpuscular  Haemoglobin (MCH),MCH Concentration(MCHC) ,Neutrophi

ABSTRACT: Polypyrrole and polypyrrole / silver nanocomposites were fabricated by in-situ polymerization employing Ammonium Persulphate as an oxidizing agent. Nanocomposites were synthesized by combining polypyrrole and silver nanoparticles in various weight percentages (0.1%, 0.5%, 3%, 5% and 7% wt.). Crystallographic data were collected using X-ray diffraction.  PPy particles were found to have an orthorhombic symmetry. In contrast, PPy/Ag nanocomposites were reported to have monoclinic structure. The crystallite size was determined by XRD using Scherrer equation and considered to be within 49 nm range. DC conductivity of pelletized samples was evaluated in the temperature range of 323.15k to 453.15k. The conductiv

ABSTRACT: Polypyrrole and polypyrrole / silver nanocomposites were fabricated by in-situ polymerization employing Ammonium Persulphate as an oxidizing agent. Nanocomposites were synthesized by combining polypyrrole and silver nanoparticles in various weight percentages (0.1%, 0.5%, 3%, 5% and 7% wt.). Crystallographic data were collected using X-ray diffraction.  PPy particles were found to have an orthorhombic symmetry. In contrast, PPy/Ag nanocomposites were reported to have monoclinic structure. The crystallite size was determined by XRD using Scherrer equation and considered to be within 49 nm range. DC conductivity of pelletized samples was evaluated in the temperature range of 323.15k to 453.15k. The conductivity displayed an

Formation of Au–Ag–Cu ternary alloy nanoparticles (NPs) is of particular interest because this trimetallic system have miscible (Au–Ag and Au–Cu) and immiscible (Ag– Cu) system. So there is a possibility of phase segregation in this ternary system. At this challenge it was present attempts synthetic technique to generate such trimetallic alloy nanoparticles by exploding wire technique. The importance of preparing nanoparticles alloys in distilled water and in this technique makes the possibility of obtaining nanoparticles free of any additional chemical substance and makes it possible to be used in the treatment of cancer or diseases resulting from bacterial or virus with least toxic. In this work, three metals alloys Au-Ag-Cu

Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

The paper reports the influence of annealing temperature under vacuum for one hour on the some structural and electrical properties of p-type CdTe thin films were grown at room temperature under high vacuum by using thermal evaporation technique with a mean thickness about 600nm. X-ray diffraction analysis confirms the formation of CdTe cubic phase at all annealing temperature. From investigated the electrical properties of CdTe thin films, the electrical conductivity, the majority carrier concentration, and the Hall mobility were found increase with increasing annealing temperatures.

The structural properties of ternary chalcopyrite AgAlSe2 compound alloys and thin films that prepared by the thermal evaporation method at room temperature on glass substrate with a deposition rate (5±0.1) nm s-1 for different values of thickness (250,500 and 750±20) nm, have been studied, using X-ray diffraction technology. As well as, the optical properties of the prepared films have been investigated. The structural investigated shows that the alloy has polycrystalline structure of tetragonal type with preferential orientation (112), while the films have amorphous structure. Optical measurement shows that AgAlSe2 films have high absorption in the range of wavelength (350-700 nm). The optical energy gap for allowed direct transition we

The paper reports the influence of annealing temperature under vacuum for one hour on the some structural and electrical properties of p-type CdTe thin films were grown at room temperature under high vacuum by using thermal evaporation technique with a mean thickness about 600nm. X-ray diffraction analysis confirms the formation of CdTe cubic phase at all annealing temperature. From investigated the electrical properties of CdTe thin films, the electrical conductivity, the majority carrier concentration, and the Hall mobility were found increase with increasing annealing temperatures.