Argoub Kaddauniversity Mustapha Stambouli of Mascara, algeria · chemical engineering mascara
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November 2014 - January 2019
university Mustapha Stambouli of Mascara, algeria
- MAÎTRE CONFÉRENCE CLASSE B
In this paper, we theoretically investigate the linear and nonlinear optical activity of polymers based on poly(ortho-anisidine) and polyaniline using density functional theory. The PBE0 exchange correlation functional is used to predict their dipole moment, mean polarizability, polarizability anisotropy, and the static first hyperpolarizability. T...
Using the molecular functional group, two alternative models for predicting the dynamic viscosity of ionic liquids (ILs) as function of temperature are presented. The group contributions were regressed by traditional nonlinear regression (NLR) and machine learning technique including support vector machine (SVM) regression. A new group contribution...
In the present investigation, we report a combined experimental and theoretical study of (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one synthesized by the Knoevenagel condensation of rhodanine with an aromatic aldehyde in good to excellent yields. A variety of physicochemical techniques were employed for characterization of the syn...
In this paper, a new group contribution method for predicting the standard enthalpy of formation in the liquid phase(ΔfHliq°) of pure organic compounds is developed. This new method is based on experimental ΔfHliq° values of 1100 compounds containing C, H, N, O and halogens atoms. A set of 880 data points (80% of the data) are used to develop the m...
The aim of this work is to present results of both experimental and theoretical studies of 2–thioxo–3–N, (4–methylphenyl) thiazolidine–4–one. In this paper, we present the chemical synthesis of 2–thioxo–3–N, (4–methylphenyl) thiazolidine 4–one followed by spectroscopy study. The applying of ¹H and ¹³C nuclear magnetic resonance (NMR), ultraviolet–v...
Recently, with the development of calculators and numerical tools, quantum computations to explore the electronic, structural and dynamic properties of matter without resorting to experimental knowledge have seen increasing development. Thus, it is possible to perform ab-initio calculations with increasing precision and for increasingly larger syst...
Au cours de ce travail, une étude d’optimisation de la molécule du Turanose a été effectuée. D’autre part, nous avons utilisés la modélisation moléculaire pour mieux comprendre les données et même aussi les mécanismes qui sont difficiles à connaitre expérimentalement. Nous avons présenté l’étude quantitative effectuée à l’aide de calcule quantique...
In this work, an artificial neural network-group contribution model is developed to predict the standard enthalpy of formation in the solid (crystal) state of pure compounds. Several classes of hydrocarbon compounds CH, oxygenated compounds CHO, nitrogen compounds CHN, and energetic compounds CHNO are investigated to propose a comprehensive and pre...
New group contribution model for the prediction of the standard enthalpy of formation in the solid phase of pure compounds is presented. An extensive set of 1222 experimental enthalpies of formation data was collected from different literature sources, evaluated and used to develop this model (85% as the training set and 15% as the test set). The c...
Normally, polarizabilities and hyperpolarizabilities are computed using static frequencies. However, frequency-dependent polarizabilities and hyperpolarizabilities may be computed by including CPHF=RdFreq in the route section and specifying the desired frequency in the input file. My question is, On what basis do we specifying the desired frequency in the input file (gaussian 09).
my name is agoub. i am working on calculation of the physical properties of organics compounds. i am looking for the NLO properties using gaussian 09 software. would you tell me how to specify the frequency depedent computation in gaussian 09.