Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 05 was used to investigate the geometrical structure of SnO2 cluster nanostructures and the nitrogen molecule. Spectroscopic analysis of the force constant, IR, Raman scattering and reduced masses as a function of frequencies had been investigated and compared to the experimental value of longitudinal optical (LO) modes of 690[Formula: see text]cm[Formula: see text] for SnO2 and 1600[Formula: see text]cm[Formula: see text] for NO2.
In this research, we present a nonparametric approach for the estimation of a copula density using different kernel density methods. Different functions were used: Gaussian, Gumbel, Clayton, and Frank copula, and through various simulation experiments we generated the standard bivariate normal distribution at samples sizes (50, 100, 250 and 500), in both high and low dependency. Different kernel methods were used to estimate the probability density function of the copula with marginal of this bivariate distribution: Mirror – Reflection (MR), Beta Kernel (BK) and transformation kernel (KD) method, then a comparison was carried out between the three methods with all the experiments using the integrated mean squared error. Furthermore, some
... Show Moreيقترح هذا البحث طريقة جديدة لتقدير دالة كثافة الرابطة باستخدام تحليل المويجات كطريقة لامعلمية، من أجل الحصول على نتائج أكثر دقة وخالية من مشكلة تاثيرات الحدود التي تعاني منها طرائق التقدير اللامعلمية. اذ تعد طريقة المويجات طريقة اوتماتيكية للتعامل مع تاثيرات الحدود وذلك لانها لا تأخذ بنظر الاعتبار إذا كانت السلسلة الزمنية مستقرة او غير مستقرة. ولتقدير دالة كثافة الرابطة تم استعمال المحاكاة لتوليد البي
... Show MoreThis paper proposed a new method to study functional non-parametric regression data analysis with conditional expectation in the case that the covariates are functional and the Principal Component Analysis was utilized to de-correlate the multivariate response variables. It utilized the formula of the Nadaraya Watson estimator (K-Nearest Neighbour (KNN)) for prediction with different types of the semi-metrics, (which are based on Second Derivative and Functional Principal Component Analysis (FPCA)) for measureing the closeness between curves. Root Mean Square Errors is used for the implementation of this model which is then compared to the independent response method. R program is used for analysing data. Then, when the cov
... Show MoreThe transition of professionals between different sectors is considered as one of sources of
acquisition of technology and will lead to add the practical experience to them. This experience
depending on different factors like: the scientific degree and practical experience by the
professionals, the technology possessed by the transferor sector, the duration that spent by
experienced in transferor sector, the type of work performed by professional….etc.
The research aims to verify the affect of these factors in technology transfer process.
Research reached that the technology transfer process which is depending on the Iraqi competencies
in work is unsatisfied level between Iraqi organizations because there are dif
priorities of materials research due to their promising properties, especially in the field of thermoelectricity. The efficiency or performance of thermoelectric devices is expressed in terms of the thermoelectric figure-of-merit (ZT) – a standard indicator of a material’s thermoelectric properties for use in cooling systems. The evaluation of ZT is principally determined by the thermoelectric characteristics of the nanomaterials. In this paper, a set of investigative computations was performed to study the thermoelectric properties of monolayer TMDCs according to the semiclassical treatment of the Boltzmann transport equation. It was confirmed that the thermoelectric properties of 2D materials can be greatly improved compared with thei
... Show MoreThis study was aimed to explore the impact of social concepts about tribe, clan and women, on internal audit performance. These concepts are considered to be components of the organizational culture and performance of internal audit practice, with respect to the individual and collective performance within the institution. The study, furthermore, was intended to investigate and understand the role of the organizational culture of the tribal, clan and women components with regard to their role in society, in Qatar.
To achieve these objectives, the researcher followed the descriptive analytical approach, using a questionnaire directed to experts and staff working in the banking sector, with the view to test
... Show MoreA new Schiff base of 4- flourophenyl-4- nitrobenzyliden (L) ,was prepared and used to prepare a number of metal complexes with Cr (III) , Fe (III), Co(II) ,Ni (II) and Cu (II). These complexes were isolated and characterized by (FITR),UV-Vis spectroscopy and flame atomic absorption techniques in addition to magnetic susceptibility, and conductivity measurements. The study of the nature of the complexes formed in ethanol was done following the molar ratio method gave results, agreed with those obtained from isolated solid state studies. The antibacterial activity for the ligand and its metal complexes were examined against two selected microorganisms, Pseudomonas aeruginosa and Staphylococcus aureus.The results indicated that the complexes
... Show MoreThe pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi
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