A theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this

A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy

The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

Experimental measurements of viscosity and thermal conductivity of single layer of graphene . based DI-water nanofluid are performed as a function of  concentrations (0.1-1wt%) and temperatures between (5 to 35ºC). The result reveals that the thermal conductivity of GNPs nanofluids was increased with increasing the nanoparticle weight fraction concentration and temperature, while the maximum enhancement was about 22% for concentration of 1 wt.% at
35ºC. These experimental results were compared with some theoretical models and a good agreement between Nan’s model and the experimental results was observed. The viscosity of the graphene nanofluid displays Newtonian and Non-Newtonian behaviors with respect to nanoparticles concen

Graphene oxide GO was functionalized with 4-amino, 3-substituted 1H, 1, 2, 4 Triazole 5(4H) thion (ASTT) to obtain GOT. GOT characterized by FT-IR, XRD.via modification of the working electrode of the SPCE with the prepared nanomaterial (GOT) the effect of scan rate and pH on the determination of Amoxilline (AMOX) was studied using cyclic voltammetry. AMOX show various responses at pH ranging from 2 to 7 and also was observed sharp increase in the oxidation peaks in the pH 3. The formal potential (midpoint) for AMOX was highly pH-dependent. From the effect of scan rate, surface coverage concentration Γ of electroactive species the values of the electron transfer coefficient and the electron transfer constant rate ket was obtained as 5.39×

This study included the determination of mercury level in twelve samples of skin whitening cream available in local market in Baghdad by atomic absorption spectrophotometer ,all the samples analyzed was contained a detectable amount of mercury. The lowest concentration of mercury in the sample C (Top Shirley) was 0.482 μg/g, and the higher concentration was 29.54 μg/g in the sample J (Norseen) .It was also noted that the samples H (whitening speckle removing day cream) and K (whitening speckle removing night cream) did not mention in the label significance the name of the country of origin and date of the validity of the product.

Abstract We have been studied and analysis the electronic current at the interfaces of Au/PTCDA system according to simple quantum mode for the electronics transition rate due to postulate quantum theory. Calculation of electronic current were performed at interface of Au/PTCDA as well as for investigation the feature of electronic density at this devices. The transition of electronic current study under assume the electronic state of Au and PTCDA were continuum and the states of electrons must be closed to energy level for Au at Fermi state, and the potential at interface feature depended on structure of Au and PTCDA material. The electronic transition current feature was dependent on the driving force energy that results of absorption ene