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 total and individual multipole moments of  magnetic electron scattering form factors in ⁴¹Ca  have been investigated using a widely successful model which is the nuclear shell model configurations keeping in mind of 1f_7/2 subshell as an L-S shell and Millinar, Baymann, Zamick as L-S shell (F7MBZ) to give the model space  wave vector. Also, harmonic oscillator wave functions have been used as wave function of a single particle in 1f_7/2  shell. Nucleus ⁴⁰Ca as core closed and Core polarization effects have been used as a corrective with first order correction concept to basic computation of L-S shell and the excitement energy has been implemented with 2ћω. The

An expression for the transition charge density is investigated where the deformation in nuclear collective modes is taken into consideration besides the shell model transition density. The inelastic longitudinal form factors C2 calculated using this transition charge density with excitation of the levels for Cr54,52,50 nuclei. In this work, the core polarization transition density is evaluated by adopting the shape of Tassie model together with the derived form of the ground state two-body charge density distributions (2BCDD's). It is noticed that the core polarization effects which represent the collective modes are essential in obtaining a remarkable agreement between the calculated inelastic longitudinal F(q)'s and those of experimen

The present work is an attempt to develop design data for an Iraqi roof and wall constructions using the latest ASHRAE Radiant Time Series (RTS) cooling load calculation method. The work involves calculation of cooling load theoretically by introducing the design data for Iraq, and verifies the results experimentally by field measurements. Technical specifications of Iraqi construction materials are used to derive the conduction time factors that needed in RTS method calculations. Special software published by Oklahoma state university is used to extract the conduction factors according to the technical specifications of Iraqi construction materials.  Good agreement between the average theoretical and measured cooli

Shell model and Hartree-Fock calculations have been adopted to study the elastic and inelastic electron scattering form factors for 25Mg nucleus. The wave functions for this nucleus have been utilized from the shell model using USDA two-body effective interaction for this nucleus with the sd shell model space. On the other hand, the SkXcsb Skyrme parameterization has been used within the Hartree-Fock method to get the single-particle potential which is used to calculate the single-particle matrix elements. The calculated form factors have been compared with available experimental data.

Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), soft

Within the framework of big data, energy issues are highly significant. Despite the significance of energy, theoretical studies focusing primarily on the issue of energy within big data analytics in relation to computational intelligent algorithms are scarce. The purpose of this study is to explore the theoretical aspects of energy issues in big data analytics in relation to computational intelligent algorithms since this is critical in exploring the emperica aspects of big data. In this chapter, we present a theoretical study of energy issues related to applications of computational intelligent algorithms in big data analytics. This work highlights that big data analytics using computational intelligent algorithms generates a very high amo

This study dealt with the management strategy as an independent variable and the integrated industrial distribution as a variable. The study aimed at finding the integrated industrial distribution that fits with the management strategy in providing the needs of the firm on the one hand and reducing the cost of management that is reflected in increasing its profits.
The researcher selected the data from (130) decision makers in the corporation and used the questionnaire as a tool for collecting data and used a set of statistical tools and tools suitable for the nature of information and were processed using the data analysis system (SPSS version 24) Based on the analysis of the responses of the sample and the test of correlation and