Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.

This study is concerned with the comparison of the results of some tests of passing and dribbling of the basketball of tow different years between teams of chosen young players in Baghdad. Calculative methods were used namely (Arithmetic mean, Value digression and T.test for incompatible specimens). After careful calculative treatments, it has been that there were abstract or no abstract differences in the find results of chestpass, highdribble and cross-over dribble. The clubs were: (Al-Khark, Air defence, Police and Al-Adamiyah) each one separate from the other for the year (2000-2001). After all that many findings were reached such as the lack of objective valuation (periodical tests) between one sport season and the other. In the light

In recent decades, drug modification is no longer unusual in the pharmaceutical world as living things are evolving in response to environmental changes. A non-steroidal anti-inflammatory drug (NSAID) such as aspirin is a common over-the-counter drug that can be purchased without medical prescription. Aspirin can inhibit the synthesis of prostaglandin by blocking the cyclooxygenase (COX) which contributes to its properties such as anti-inflammatory, antipyretic, antiplatelet and etc. It is also being considered as a chemopreventive agent due to its antithrombotic actions through the COX’s inhibition. However, the prolonged use of aspirin can cause heartburn, ulceration, and gastro-toxicity in children and adults. This review article hi

Suggested in this study the introduction of monomers have the ability to interact with polyester Rzn way confused or Alchapak Vodev polycarbonate first Almiaal acrylate ????? grains and offered models for high temperature and for a period of time of 40 days and absorbance and penetration and after color changes resulting from the storage heat higher using shades where models were extractedthermal storage and take measurements and then returned periodically results were consistent with theoretical expectations and mixing

The effect of electrolysis operating parameters on the removal efficiency of cadmium from a simulated wastewater was studied by adopting response surface methodology combined with Box–Behnken Design. As a new electrode design, spiral-wound woven wire mesh rotating cylinder electrode was used for cadmium removal. Current (240–400 mA), rotation speed (200–1000 rpm), initial cadmium concentration (200–600ppm), and cathode mesh number (30–60) were chosen as independent variables while the removal efficiency of cadmium was considered as a response function. The results revealed that the rotation speed has the major effect on the removal efficiency of cadmium. Regression analysis showed good fit of the experimental data to the second-or

Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

Indirect electrochemical oxidation of phenol and its derivatives was investigated by using MnO₂ rotating cylinder electrode. Taguchi experimental design method was employed to find the best conditions for the removal efficiency of phenol and its derivatives generated during the process. Two main parameters were investigated, current density (C.D.) and electrolysis time. The removal efficiency was considered as a response for the phenol and other organics removal. An orthogonal array L₁₆, the signal to noise (S/N) ratio, and the analysis of variance were used to test the effect of designated process factors and their levels on the performance of phenol and other organics removal efficiency. The results showed that th