The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.

The effect of doping by methyl red and methyl blue on the absorption spectra and the optical energy gap of poly (methyl methacrylat) PMMA film have been studied. The optical transmission (T%) in the wavelength range 190-900 nm for films deposited by using solvent casting method were measured. The Absorptance data reveals that the doping affected the absorption edge as a red and blue shift in its values. The films show indirect allowed interband transitions that influenced by the doping. Optical constants; refractive index, extinction coefficient and real and imaginary part of dielectric constant were calculated and correlated with doping.

􀀤􀁅􀁖􀁗􀁕􀁄􀁆􀁗􀀑􀀃􀀬􀁑􀀃􀁗􀁋􀁌􀁖􀀃􀁕􀁈􀁖􀁈􀁄􀁕􀁆􀁋􀀏􀀃􀀤􀁊􀀤􀁏􀀔􀀐􀁛􀀬􀁑􀁛􀀶􀁈􀀕􀀃􀀋􀀤􀀤􀀬􀀶􀀌􀀃􀁆􀁒􀁐􀁓􀁒􀁘􀁑􀁇􀀃􀁄􀁏􀁏􀁒􀁜􀁖􀀃􀁓􀁕􀁈􀁓􀁄􀁕􀁈􀁇􀀃􀁉􀁒􀁕􀀃􀁇􀁌􀁉􀁉􀁈􀁕􀁈􀁑􀁗􀀃􀁛􀀃􀀋􀀓􀀑􀀖􀀏􀀃􀀓􀀑􀀙􀀃􀁄􀁑􀁇􀀃􀀓􀀑􀀜􀀌􀀃􀁅􀁜􀀃􀁐􀁈􀁏􀁗􀁌􀁑􀁊􀀃 􀁗􀁋􀁈􀁐􀀃 􀁌􀁑􀀃 􀁄􀁑􀀃 􀁈􀁙􀁄􀁆􀁘􀁄􀁗􀁈􀁇􀀃 􀁔􀁘􀁄􀁕􀁗􀁝􀀃 􀁗􀁘􀁅􀁈􀀃 􀀋􀀕􀀑􀀘􀀍􀀔􀀓􀀐􀀖􀀃 􀁗􀁒􀁕􀁕􀀌􀀑􀀃 􀀤􀀤􀀬􀀶􀀃 􀁚􀁌􀁗􀁋􀀃 􀁇􀁌􀁉􀁉

Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitr

Adsorption of Acetone and 2-Butanone on Iraqi siliceouns rocks powder have been investigated. UV technique has been used to determine the adsorption isotherms. The results showed that the adsorption isotherms obeyed Freundlich adsorption equation. The results showed that the adsorption increases with increasing acidity of solutions. The adsorption was exothermic process, increasing temperature leads to decreasing adsorption. H,  S, G were calculated

Some of the characters of the Staphylolysin A and D enzymes purified from Pseudomonas aeruginosa P16 and P5 respectively were studied, the molecular weights of Staphylolysin A and D were 20.417 kilo dalton and 23.988 kilo Dalton respectively by SDS- polyacryl amide gel electrophoresis. The optimum pH for staphylolysin A activity was found to be 8 which gives higher activity reaches 150 unit/ml, and for enzyme stability was 7.5-8.5 in which the enzyme nearly retained its full activity, while it was 9.5 for staphylolysin D that gives higher activity of 16 unit/ml,and 8.5-9.5 for enzyme stability in which the enzyme nearly retained its full activity, Maximum activity of two enzymes was obtained at 40C in which the specific activity for st

In the present study a new synthesis method has been introduced for the decoration of platinum(Pt) on the functionalized graphene nanoplatelet (GNP) and also highlighted the preparation method of nanofluids. GNP–Pt uniform nanocomposite was produced from a simple chemical reaction procedure, which included acid treatment for functionalization of GNP. The surface characterization was performed by various techniques such as XRD, FESEMand TEM. The effective thermal conductivity, density, viscosity, specific heat capacity and stability of functionalized GNP–Pt water based nanofluids were investigated in different instruments. The GNP–Pt hybrid nanofluids were prepared by dispersing the nanocomposite in base fluid without adding any surfac