A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.
Simplification of new fashion design methods
In the last decade, the web has rapidly become an attractive platform, and an indispensable part of our lives. Unfortunately, as our dependency on the web increases so programmers focus more on functionality and appearance than security, has resulted in the interest of attackers in exploiting serious security problems that target web applications and web-based information systems e.g. through an SQL injection attack. SQL injection in simple terms, is the process of passing SQL code into interactive web applications that employ database services such applications accept user input such as form and then include this input in database requests, typically SQL statements in a way that was not intende
... Show MoreThe aim of the research is to estimate the hidden population. Here، the number of drug users in Baghdad was calculated for the male age group (15-60) years old ، based on the Bayesian models. These models are used to treat some of the bias in the Killworth method Accredited in many countries of the world.
Four models were used: random degree، Barrier effects، Transmission bias، the first model being random، an extension of the Killworth model، adding random effects such as variance and uncertainty Through the size of the personal network، and when expanded by adding the fact that the respondents have different tendencies، the mixture of non-random variables with random to produce
... Show MoreTemperature predicting is the utilization to forecast the condition of the temperature for an upcoming date for a given area. Temperature predictions are done by gathering quantitative data in regard to the current state of the atmosphere. In this study, a proposed hybrid method to predication the daily maximum and minimum air temperature of Baghdad city which combines standard backpropagation with simulated annealing (SA). Simulated Annealing Algorithm are used for weights optimization for recurrent multi-layer neural network system. Experimental tests had been implemented using the data of maximum and minimum air temperature for month of July of Baghdad city that got from local records of Iraqi Meteorological O
... Show MoreThe purpose of this study is to underline the progression and development of research regarding oxygen-containing heterocycles as well as the contribution that some oxygen-containing heterocycles have made as anticancer medicines. A series of publications about the antitumor effects of derivatives of heterocyclic compounds containing an oxygen atom, such as furan, benzofuran, oxazole, benzoxazole, and oxadiazole, were evaluated, and their anticancer activities showed encouraging results when compared to those of established standard treatments.
Abstract
The Classical Normal Linear Regression Model Based on Several hypotheses, one of them is Heteroscedasticity as it is known that the wing of least squares method (OLS), under the existence of these two problems make the estimators, lose their desirable properties, in addition the statistical inference becomes unaccepted table. According that we put tow alternative, the first one is (Generalized Least Square) Which is denoted by (GLS), and the second alternative is to (Robust covariance matrix estimation) the estimated parameters method(OLS), and that the way (GLS) method neat and certified, if the capabilities (Efficient) and the statistical inference Thread on the basis of an acceptable
... Show MoreThe prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the P
... Show MoreSimple, economic and sensitive mathematical spectrophotometric methods were developed for the estimation 4-aminoantipyrine in presence of its acidic product. The estimation of binary mixture 4-aminoantipyrine and its acidic product was achieved by first derivative and second derivative spectrophotometric methods by applying zero-crossing at (valley 255.9nm and 234.5nm) for 4-aminoantipyrine and (peak 243.3 nm and 227.3nm) for acidic product. The value of coefficient of determination for the liner graphs were not less than 0.996 and the recovery percentage were found to be in the range from 96.555 to 102.160. Normal ratio spectrophotometric method 0DD was used 50 mg/l acidic product as a divisor and then measured at 299.9 nm with correlat
... Show MoreThis research includes the study of dual data models with mixed random parameters, which contain two types of parameters, the first is random and the other is fixed. For the random parameter, it is obtained as a result of differences in the marginal tendencies of the cross sections, and for the fixed parameter, it is obtained as a result of differences in fixed limits, and random errors for each section. Accidental bearing the characteristic of heterogeneity of variance in addition to the presence of serial correlation of the first degree, and the main objective in this research is the use of efficient methods commensurate with the paired data in the case of small samples, and to achieve this goal, the feasible general least squa
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