36 articles for “theoretical calculation”

Research ArticleOpen accessIn the abstractAn Application of Univariate Statistics to Hotelling's T2Dr. A. PolymenisProblem statement: Hotelling's T2 statistic has been well documented in the existing literature and exact as well as asymptotic results have been obtained. In the present article, we focus on an important particular case of T2 and we note that, there is no clear way to show, how univariate results, used in the theory of Student’s t statistic, could be … …Journal of Mathematics and Statistics, Vol. 7, Issue 1 · 25 Mar 2011 · 7,660 accessesView PDF Cite

Research ArticleOpen accessIn the abstractThe Investigation of 1H NMR Spectra of 2,3-Dihydro-4-Pyridinones Derived from BisdemethoxycurcuminWisam A. Radhi, Bahjat A. SaeedProblem statement: The studied dihydropyridones were synthesized via microwave assisted reaction of bisdemethoxycurcumin and amines or amine acetates which is new approach in the synthesis of this important class of compounds and the deep study of their NMR spectra seems reasonable. Approach: 1H NMR spectra of dihydropyridones derived from curcumin were discussed and their structures were elucidated accordingly. Results: The … …American Journal of Applied Sciences, Vol. 7, Issue 8 · 31 Aug 2010 · 7,186 accessesView PDF Cite

Research ArticleOpen accessIn the abstractCyclic Volta Metric Study of Alizarin Yellow R and Some Analogous Arylazo Compounds in DMF and in Aqueous MediaHossnia MohranThe Cyclic Voltammetry (CV) was used to investigate the electrochemical behavior of alizarin yellow R and some analogous arylazo compounds having almost the same central azo group. For this purpose, the substances chosen for the measurements are Alizarin Yellow R (AYR), Eriochrome Black T (EBT) and Sudan II (SUD II). The investigations were carried out at room temperature (298 K) … …American Journal of Applied Sciences, Vol. 2, Issue 12 · 31 Dec 2005 · 7,235 accessesView PDF Cite

Research ArticleOpen accessIn the abstractPhotocurrent and Photoluminescence Investigations of GaInNAs and GaInNAs(Sb) Quantum Wells Grown by Molecular Beam EpitaxyS. Ben Bouzid, F. Bousbih, A Hamdouni et al.We have investigated photocurrent (PC) and photoluminescence (PL) in sequentially grown GaInNAs/GaAs and GaInNAs(Sb)/GaAsSbN quantum wells. Photocurrent transitions are analyzed by theoretical calculations using envelope function formalism taking into account the strain effect and the strong coupling between nitrogen localized state and the GaInAs band gap. The results are consistent with a type I band alignment and a conduction band … …American Journal of Applied Sciences, Vol. 2, Issue 9 · 30 Sep 2005 · 6,475 accessesView PDF Cite

Research ArticleOpen accessAll words, across the recordPhysical Properties of Phenol Compound: Semi-empirical Calculation of Substituent Effects [Part One]Ammar A. Ibrahim, Eid A. AbdalrazaqProblem statement: Physical properties of phenol compound such as steric energy, charge of oxygen, ionization potential, dipole moment, LUMO and bond length have been calculated. Approach: All molecular geometries were minimized by quantum mechanic especially at (AM1) method was used to investigate the effect of a variety of substituents on the phenol (H, o-Cl, p-Cl, m-Cl, o-CH3, m-CH3, p-CH3, o-NH2, … …American Journal of Applied Sciences, Vol. 6, Issue 7 · 31 Jul 2009 · 7,365 accessesView PDF Cite

Research ArticleOpen accessAll words, across the recordComputer Aid Screening for Potential Antimalarial Choroquinone Compounds as Covid 19 Utilizing Computational Calculations and Molecular Docking StudyAsmaa Aboelnaga, Asmaa M. Fahim, Taghreed H. EL-SayedClick reaction of 4,7-dichloroquinoline (1) with thiosemicarbazide (2) to afford the corresponding 2-(7-chloroquinolin-4-yl)thiosemicarbazide (3) utilized ultrasonic irradiation which can cyclized easily with ethylacetoacetate to give the 3-(7-chloroquinolin-4-ylamino)-tetrahydro-6-methyl-2-thioxopyrimidin-4(1H)-one (4) via nucleophilic substitution reaction. The synthesized compounds was examined in vitro antimalarial activity with IC50 = 11.92, 25.37 μg/mL against chloroquinone drug. Furthermore, the theoretical investigation of most active compounds CQT and … …OnLine Journal of Biological Sciences, Vol. 20, Issue 4 · 30 Nov 2020 · 6,568 accessesView PDF Cite