Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

ABSTRACT. A new three metal complexes of La(III), Ce(IV) and UO2(II) ions have been synthesized based on a Schiff base derived from the condensation of L-histidine and anisaldehyde. All prepared compounds were characterized by different spectroscopic techniques and Density-functional theory (DFT) calculations. The complexes were proposed to have an octahedral structure based on the investigated results. The optimized shape, numbering system, and dipole moment vector of Ligand and La, Ce, and UO2 (1:1) chelates were investigated. The Schiff base ligand and complexes exhibit moderate action against all of the bacteria tested, with P. aeruginosa, Klebsiella sp., and E. faecalis respectively being the order of inhibition.  

Background: The bond strength of root canal sealers to dentin was important for maintaining the integrity of the seal in root canal filling in both static and dynamic situations. In a static situation, it should eliminate any space that allowed the percolation of fluids between the filling and the wall while in a dynamic situation; it was needed to resist dislodgement of the filling during subsequent manipulation. Materials and Methods: Forty mandibular premolars were selected for this study. All canals were instrumented using ProTaper rotary instruments. Instrumentation was done with copious irrigation of 5.25% sodium hypochlorite. Roots were randomly divided into four groups according to the type of cleaning and method of root canal irrig

The ring modulator described in part I of this paper is designed here for two operating wavelengths 1550nm and 1310nm. For each wavelength, three structures are designed corresponding to three values of polymer slot widths (40, 50 and 60nm). The performance of these modulators are simulated using COMSOL software (version 4.3b) and the results are discussed and compared with theoretical predictions. The performance of intensity modulation/direct detection short range and long rang optical communication systems incorporating the designed modulators is simulated for 40 and 100Gb/s data rates using Optisystem software (version 12). The results reveal that an average energy per bit as low as 0.05fJ can be obtained when the 1550nm modulator is d

Background: Implant stability is a mandatory factor for dental implant (DI) osseointegration and long-term success. The aim of this study was to evaluate the effect of implant length, diameter, and recipient jaw on the pre- and post-functional loading stability. Materials and methods: This study included 17 healthy patients with an age range of 24-61 years. Twenty-two DI were inserted into healed extraction sockets to replace missing tooth/ teeth in premolar and molar regions in upper and lower jaws. Implant stability was measured for each implant and was recorded as implant stability quotient (ISQ) immediately (ISQ0), and at 8 (ISQ8) and 12 (ISQ12) weeks postoperatively, as well as post-functional loading (ISQPFL). The pattern of implant

Background:sThe aims of this study were to evaluate and compare the ability of three different techniques to obdurate simulated lateral canals, evaluate the effect of the main canal curvature on obturation of lateral canals and compare the gutta-percha penetration between coronal and apical lateral canals. Materials and methods: Resin blocks with 30 straight and 30 curved were used in this study. Each canal has two parallel lateral canals. The main canal has 0.3 mm apical diameter and 0.04 taper. The canals were divided into six groups according to canal curvature and obturation techniques used (n=10): Groups C1 and C2: straight and curved canals obturated with continuous wave technique using E&Q masterTM system. Groups O1 and O2: straight

In this paper Alx Ga1-x As:H films have been prepared by using new deposition method based on combination of flash- thermal evaporation technique. The thickness of our samples was about 300nm. The Al concentration was altered within the 0 x 40.
The results of X- ray diffraction analysis (XRD) confirmed the amorphous structure of all AlXGa1-x As:H films with x  40 and annealing temperature (Ta)<200°C. the temperature dependence of the DC conductivity GDC with various Al content has been measured for AlXGa1-x As:H films.
We have found that the thermal activation energy Ea depends of Al content and Ta, thus the value of Ea were approximately equal to half the value of optical gap.