This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

Silver nanoparticles (AgNPs) are of potential interest because of their effective antibacterial and antiviral activities. Capping agents are used for exhibiting a better antibacterial activity than uncapped Ag NPs. There are very few reports that have shown the usage of AgNPs for in-vivo antibacterial therapy. Citrate-capped silver nanoparticles were synthesized chemically by citrate reduction method; the size of Cit-AgNPs was determined by an atomic force microscope (AFM) and was between 15-90 nm. Acinetobacter baumannii (A. baumannii) isolates were the only sensitive species to Cit-AgNPs. MICs and MBC of Cit-AgNPs were determined by using A. baumannii. The results showed an additive effect of Cit-AgNPs. Four mice groups were infected with

    Synthesis of 2-mercaptobenzothiazole (A₁) is performed from the reaction of  o-aminothiophenol and carbon disulfide CS₂ in ethanol under basic condition. Compound (A₁)  is reacted with chloro acetyl chloride to give compound (A₂). Hydrazide acid compound (A₃) is obtained from the reaction of compound (A₂) with  hydrazine hydrate in ethanol under reflux in the presence of glacial acetic acid .The reaction of hydrazide acid compound (A₃) with ethyl acetoacetate gives pyrazole compound (A₄). The new hydrazone  compound (A₅) was prepared from the reaction of compound (A₃) with  benzaldehyde. Reaction of compound

Despite the antiplaque effect of mouth-rinsing with a combination composed of miswak (Salvadora persica L.) and green tea (Camellia sinensis var. assamica) extracts, no data are available regarding its effect on gingival tissue at the molecular level. This pilot study aimed to assess the effect of oral rinsing with this combination on gingival crevicular fluid (GCF) flow and IL-1β levels. Ten subjects rinsed with either the combination, 0.12% chlorhexidine gluconate (CHX) or distilled water without toothbrushing for 4 days after receiving baseline polishing. GCF IL-1β concentration, influx, resting volume and plaque quantity were measured at baseline and after 4 days for each intervention. No significant differences in GCF flow or

Three new hydrazone derivatives of Etodolac were synthesized and evaluated for their anti-inflammatory activity by using egg white induced paw edema method. All the synthesized target compounds were characterized by CHN- microanalysis, FT-IR spectroscopy, and ¹HNMR analysis. The synthesis of the target (P1-P3) compounds was accomplished following multistep reaction procedures. The synthesized target compounds were found to be active in reducing paw edema thickness and their anti-inflammatory effect was comparable to that of the standard (Etodolac).

Synthesis And Studies Of Complexes Of Some Elements With 2-Mercaptohiazole (2-HMBT)

In this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation

In this paper, some chalcone derivatives (C1, C2) were synthesized based on the reaction of equal amount of substituted acetophenone and substituted banzaldehyde in basic medium. Oxazine and thiazine derivatives were prepared from the reaction of chalcones (C1-C2) with urea and thiourea respectively in a basic medium. Pyrazole derivatives were prepared based on the reaction of chalcones with hydrazine mono hydrate or phenyl hydrazine in the presence of glacial acetic acid as a catalyst. The new synthesized compounds were identified using various physical techniques like1 H-NMR and FT-IR spectra.

The current work concerns preparing cobalt manganese ferrite (Co0.2Mn0.8Fe2O4) and decorating it with polyaniline (PAni) for supercapacitor applications. The X-ray diffraction findings (XRD) manifested a broad peak of PAni and a cubic structure of cobalt manganese ferrite with crystal sizes between 21 nm. The pictures were taken with a field emission scanning electron microscope (FE-SEM), which evidenced that the PAni has nanofibers (NFs) structures, grain size 33 – 55 nm, according to the method of preparation, where the hydrothermal method was used. The magnetic measurements (VSM) that were conducted at room temperature showed that the samples had definite magnetic properties. Additionally, it was noted that the saturation magnetizatio