This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a

A new pavement technology has been developed in Highway engineering: asphalt pavement production is less susceptible to oxidation and the consequent damages. The warm mix asphalt (WMA) is produced at a temperature of about (10-40) ^oC lower than the hot asphalt paving. This is done using one of the methods of producing a WMA. Although WMA's performance is rather good, according to previous studies, as it is less susceptible to oxidation, it is possible to modify some of its properties using different materials, including polymers. Waste tires of vehicles are one of the types of polymers because of their flexible properties. The production of HMA, WMA, and WMA modified with proportions of (1, 1.5, and 2%) of rub

Hydrophobic silica aerogels were successfully preparation by an ambient pressure drying method from sodium silicate (Na2SiO3) with different pH values (5, 6, 7, 8, 9 and 10). In this study, acidic HCl (1M), a basic NH4OH (1M) were selected as a catalyst to perform the surface modification in a TMCS (trimethylchlorosilane) solution. The surface chemical modification of the aerogels was assured by the Fourier transform infrared (FTIR) spectroscopic studies. Other physical properties, such as pore volume and pore size and specific surface area were determined by Brunauer-Emmett- Teller (BET) method. The effect of pH values on the bulk density of aerogel. The sol–gel parameter pH value in the sol, have marked effects on the physical proper

Alkaloids are a group of naturally occurring chemical compounds that contain mostly basic nitrogen atoms . They are a large family of compounds synthesized by plants in addition to the bacteria, fungi, and animals,  they often have pharmacological effects. The aim of this study is to isolate and identified alkaloids in a newly studied, wild Iraqi plant named

This research include synthesized and characterization the compound [I] by reaction terephthaldehyde , mercaptoacetic acid and thiosemicarbazide with concentrated sulfuric acid then this compound reaction with ethyl chloroacetate and sodium acetate to product ester compound [II],the latter compound reaction with hydrazine hydrate to synthesized acid hydrazide [III] after that reaction with 4-alkoxy benzaldehyde[IV]n to synthesized Schiff bases compounds [V]n, the compound [VI] synthesized via reaction compound [I] with chloroacetic acid and sodium acetate then the compound[VI] reaction with 2-phenylenediamine in 4 N hydrochloric acid to product benzimidazole compound[VII]. The compounds characterized by melting points, FTIR and 1HNMR spectr

Bacopa monnieri L. (Scrophulariaceae), synoname is Herpestis monniera that provides bioactive compounds, especially triterpenoid saponins (Bacosides) which exhibits an important biological activities, like hypothyroidism, anticonvulsant, memory enhancing and antistress. Because there are no researches about B. monnieri L. plant that grow in Iraq, and there active compounds especially triterpenoid saponin (TS), and there effects. This study was detected the presence of (TS) in, and examined the cytotoxic and the antioxidant activity of these compounds in vitro. The study was included the extraction and identification of TS from the whole parts of B. monnieri L. by using three methods, and the best yield was analyzed by High Performance Liqui

The new of compounds synthesized by sequence reactions starting from a reaction of 3-phenylenediamine or 4-phenylenediamine with chloroacetyl chloride to produce the compounds [I]a,b, then the compounds[I]a,b reacted with sodium azide to yield compounds[II]a,b that reacted 1,3-dipolarcycloaddition reaction with acrylic acid to give compounds [III]a,b these compounds reacted with methanol led to ester compounds[IV]a,b then reacted with hydrazine to give acid hydrazide [V]a,b . Finally compounds [V]a,b reacted with aromatic aldehydes to product shiff bases derivatives. The compounds characterized by mp. , IR, 1HNMR in addition to mass spectroscopy for some of them the liquid crystals properties were studied by using polarized optical microsco

The structural, optical and electrical properties of ZnS films prepared by vacuum evaporation technique on glass substrate at room temperature and treated at different annealing temperatures (323, 373, 423)K of thickness (0.5)µm have been studied. The structure of these films is determined by X-ray diffraction (XRD). The X-ray diffraction studies show that the structure is polycrystalline with cubic structure, and there are strong peaks at the direction (111). The optical properties investigated which include the absorbance and transmittance spectra, energy band gab, absorption coefficient, and other optical constants. The results showed that films have direct optical transition. The optical band gab was found to be in the range t