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 theoretical method is considered extremely appropriate towards compounds capable of absorbing in vacuum UV.
The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The methodology employed was Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV for x=1-5 ,respectively. These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were compared with experimental measurements, specificall
... Show MoreHypertrophic scars are fibroproliferative illnesses caused by improper wound healing, during that, excessive inflammation, angiogenesis, and differentiated human dermal fibroblast (HDF ) function contribute to scarring, whereas hyperpigmentation negatively affects scar quality. Over 100 million patients heal with a scar every year. To investigate the role of the beta 2 adrenergic receptor (β2AR); Ritodrine, in wound scarring, the ability of beta 2 adrenergic receptor agonist (β2ARag) to alter HDF differentiation and function, wound inflammation, angiogenesis, and wound scarring was explored in HDFs, zebrafish, chick chorioallantoic membrane assay (CAM), and a porcine skin wound model, respectively. A study identify a β2AR-mediated m
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The methods of the Principal Components and Partial Least Squares can be regard very important methods in the regression analysis, whe
... Show MoreThe herbal remedy individually or in combination with standard medicines has been used in diverse medical treatises for the cure of different diseases. Pumpkin seed oil is one of the recognized edible oil and has substantial medicinal properties due to the presence of unique natural edible substances. Inflammation is an adaptive response that is triggered by noxious stimuli and conditions, which involves interactions amongst many cell types and mediators, and underlies many pathological processes. Unsaturated fatty acids (UFAs) can influence inflammation through a variety of mechanisms, and have been indicated as alternative anti-inflammatory agents to treat several inflammatory skin disorders. Pumpkin seed oil is rich in (UFAs), that its t
... Show MoreThe various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and
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In this research provide theoretical aspects of one of the most important statistical distributions which it is Lomax, which has many applications in several areas, set of estimation methods was used(MLE,LSE,GWPM) and compare with (RRE) estimation method ,in order to find out best estimation method set of simulation experiment (36) with many replications in order to get mean square error and used it to make compare , simulation experiment contrast with (estimation method, sample size ,value of location and shape parameter) results show that estimation method effected by simulation experiment factors and ability of using other estimation methods such as(Shrinkage, jackknif
... Show MoreAn image retrieval system is a computer system for browsing, looking and recovering pictures from a huge database of advanced pictures. The objective of Content-Based Image Retrieval (CBIR) methods is essentially to extract, from large (image) databases, a specified number of images similar in visual and semantic content to a so-called query image. The researchers were developing a new mechanism to retrieval systems which is mainly based on two procedures. The first procedure relies on extract the statistical feature of both original, traditional image by using the histogram and statistical characteristics (mean, standard deviation). The second procedure relies on the T-
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