This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.

In this work, the effects of solvent properties on the characteristics of absorption and fluorescence for two laser dyes was studied. Dyes used in this work include Coumarin 5400 and DCM, while the solvents include ethanol, methanol, acetone, propanol and chloroform. Coumarin 5400 dye shows sharp fluorescence peaks in the green band of visible region while the DCM dye shows relatively wide band within 590-630 nm. Therefore, the selection of any dye for random gain medium applications should be performed after determining the most appropriate solvent as the optimum fluorescence characteristics are obtained.

Changes in mechanical properties of material as a result of service in different conditions can be provided by mechanical testing to assist the estimation of current internal situation of these materials, or the degree of deterioration may exist in furnaces serviced at high temperature and exceed their design life. Because of the rarity works on austenitic stainless steel material type AISI 321H, in this work, ultimate tensile strength, yield strength, elongation, hardness, and absorbed energy by impact are evaluated based on experimental data obtained from mechanical testing. Samples of tubes are extracted from furnace belong to hydrotreaterunit, also samples from un-used tube material are used to make comparisons between these properti

In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k

Objectives: This study aimed to evaluate the therapeutic potential effects of ascorbic acid or and pyridoxine on diabetic renal microalbumiuria. Methods: This was a cross-sectional study on patients with diabetes mellitus at Al-Yarmouk teaching hospital from January to December 2012, Iraq-Baghdad. Twenty one patients with diabetes mellitus (D.M), 8 IDDM and 13 IDDM were selected from, the duration of disease were ranged from 2-12 years for both type (10 females and 11males) and all enrolled patients ages were ranged from 28-65years. The concentration of total protein in urine was calculated by a biuret colorimetric assay and the urine creatinine level was measured by a modified Jaffe test. Statistical analysis: results are expressed as mean