Hartree-Fock (HF) method relies in the calculations of nonlinear optical properties (NLO) for benzoic acid molecule. Also, another theoretical study is conducted by using the TD-DFT Density Functional Theory through B3LYP/High Base Set 6-311++G (2d,2p) on Gaussian program09. Moreover, an experimental study has been done to obtain the electrons spectrum for benzoic acid with and without ethanol. While the experimental study is done by using UV/VIS. spectrophotometer. Energy gap values of electronic transition between HOMO and LUMO is obtained from theoretical and experimental results. Consequently, the theoretical result for determining the energy gap calculated from EHOMO-LUMO wasvery close to the results of UV / VIS. spectrum. A theoretica

Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is seen to follow confinement theory for diamondoids having nearly equiaxed dimensions. Density of energy states transforms from nearly single levels to band structure as we reach larger diamondoids. Bonds of surface hydrogen with As atoms are relatively localized and shorter than that bonded to Ga atoms. Ga-As bonds have a distribution range of values due to surface reconstruction and effect of bonding to hydrogen atoms. Experimental bulk Ga-As bond length (2.45 Å) is within this distribu

    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.

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.

In this research, the methods of Kernel estimator (nonparametric density estimator) were relied upon in estimating the two-response logistic regression, where the comparison was used between the method of Nadaraya-Watson and the method of Local Scoring algorithm, and optimal Smoothing parameter λ was estimated by the methods of Cross-validation and generalized Cross-validation, bandwidth optimal λ has a clear effect in the estimation process. It also has a key role in smoothing the curve as it approaches the real curve, and the goal of using the Kernel estimator is to modify the observations so that we can obtain estimators with characteristics close to the properties of real parameters, and based on medical data for patients with chro

Ab – initio restricted Hartree - Fock method within the framework of large unit cell (LUC) formalism is used to investigate the electronic structure of Si and Ge nanocrystals. The surface and core properties are investigated. A large unit cell of 8 atoms is used in the present analysis. Cohesive energy, energy gap, conduction and valence band widths are obtained from the electronic structure calculations. The results are compared with available experimental data and theoretical results of other investigators. The calculated lattice constant is found to be slightly larger than the corresponding experimental value because we use only 8 atoms and we compared the results with that of the bulk crystals, nanoclusters are expected to have str

PM3 and Unrestricted Hartree Fock (UHF) quantum mechanical methods are carried out for the estimation of reaction path for the breakage of (R-O) bond rupture energies, for twelve ampicillin ester prodrugs derivatives, at their calculated equilibrium geometries, in addition to some physical properties such as heat of formation, total energy, dipole moment and the energy difference of EHOMO and ELUMO (ΔEHOMO-LUMO) energy levels, using the Gaussian-03 program. Comparisons were done between the total energies of the reactants, products, activation energies and transition states. The results show non possible use of some substituted organic groups as a carrier linkage for acidic ampicillin drug, whereas others show possible use as a carrier

The present study included the use of the approximate semi-experimental method, the time-independent density function theory (unrestricted), the time-dependent density function theory, and Hartree-Fock method to calculate the reaction pathway of the anti-inflammatory drug diclofenac with its common ionic carriers (sodium and potassium). The basis sets used were STO-3G, 3-21G, 6-31G, and 6-311G. The drug was studied with two new proposed carrier ions (lithium and calcium) which were compared with common carriers. The calculations included the optimized geometrical structure and some physical properties such as standard heat of formation, dipole moment, total energies, and analytical spectra of IR, UV-VIS and ¹H NMR. The biologi

Background: The emergence of multiple drug resistant (MDR) Mycobacterium tuberculosis (M.TB) and extensive drug resistant (XDR) M.TB lay huge burden on TB endemic countries such as Iraq.
Objectives: Bacteriophage (phage) therapy can be used as alternative approach to tackle this problem. Patients and methods: Forty isolates of M.TB were cultured from TB-positive sputum specimens with three ATCC strains. Phage passaging and biokinetic based techniques were used to optimize wild anti-M.TB phages. Three chemical, non genetic- designing techniques, tween-80, mycobacterial lysis buffer, and xyelen, were used to change the specificity of wild anti-TB phages towards phage-resistant target M.TB.
Results: Five wild anti-M.TB phages were iso