Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru₃(μ-H)(μ₃-κ²-Hamphox-N,N)(CO)₉]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru₃H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated

            Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D_6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ

Objectives: This study aims to assess and compare the micro-shear bond strength (μSBS) of a novel resin-modified glass-ionomer luting cement functionalized with a methacrylate co-monomer containing a phosphoric acid group, 30 wt% 2-(methacryloxy) ethyl phosphate (2-MEP), with different substrates (dentin, enamel, zirconia, and base metal alloy). This assessment is conducted in comparison with conventional resin-modified glass ionomer cement and self-adhesive resin cement. Materials and methods: In this in vitro study, ninety-six specimens were prepared and categorized into four groups: enamel (A), dentin (B), zirconia (C), and base metal alloys (D). Enamel (E) and dentin (D) specimens were obtained from 30 human maxillary first premolars e

The aims of this study are to measure the defect rate and analyze the problems of production of ready concrete mixture plant by using Six Sigma methodology which is a business strategy for operations improvement depending basically on the application of its sub-methodology DMAIC improvement cycle and the basic statistical tools where the process sigma level of concrete production in the case study was 2.41 σ.

Background: The gene encoding a disintegrin and metalloproteinase domain 33 (ADAM33) is known to be associated with asthma in different ethnic groups. In Iraq, among the Arab ethnic background, this association has not yet been highlighted. Methods: One hundred and ninety-two asthmatics were examined; 118 males and 74 females (mean age 38.23 ± 9.13 years). The control group was 183; 110 males and the rest were females. The SNP of rs2280091 A/G (T1) was studied here to determine adam33 genotyping status using polymerase chain reaction–restriction fragment length polymorphism (PCR–RFLP). The level of total IgE was measured using enzyme-linked immunosorbent assay (ELISA). Results: Significant differences (p = 0.004) in the frequencies of

A series of Schiff base-bearing salicylaldehyde moiety compounds (1-4) had been designed, synthesized, subjected to insilico ADMET prediction, molecular docking, characterization by FT-IR, and CHNS analysis techniques, and finally to their Anti-inflammatory profile using cyclooxygenase fluorescence inhibitor screening assay methods along with standard drugs, celecoxib, and diclofenac. The ADMET studies were used to predict which compounds would be suitable for oral administration, as well as absorption sites, bioavailability, TPSA, and drug likeness. According to the results of ADME data, all of the produced chemicals can be absorbed through the GIT and have passed Lipinski’s rule of five. Through molecular docking with PyRx 0.8, these