Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

To assess the impact of COVID‐19 on oral hygiene (OH) awareness, attitude towards dental treatment, fear of infection and economic impact in the Middle East.

The goal of this investigation is to prepare zinc oxide (ZnO) nano-thin films by pulsed laser deposition (PLD) technique through Q-switching double frequency Nd:YAG laser (532 nm) wavelength, pulse frequency 6 Hz, and 300 mJ energy under vacuum conditions (10-3 torr) at room temperature. (ZnO) nano-thin films were deposited on glass substrates with different thickness of 300, 600 and 900 nm. ZnO films, were then annealed in air at a temperature of 500 °C for one hour. The results were compared with the researchers' previous theoretical study. The XRD analysis of ZnO nano-thin films indicated a hexagonal multi-crystalline wurtzite structure with preferential growth lines (100), (002), (101) for ZnO nano-thin films with different thi

Background: Chronic periodontitis is a bacterial infection that result in bone destruction associated with the increasing level of salivary tumor necrosis alpha and interleukin6 that affect Mother-infant bonding status. The aim of the present study was to assess the relationship between the Mother-infant bonding status in mothers with chronic periodontitis in relation to Salivary Tumor necrosis factor alpha and Salivary Interleukin6. Materials and Methods: The selected sample consisted of mothers with chronic periodontitis compared with mothers with healthy periodontium in postpartum period, their age ranged between 30-40 years. Both groups were subjected to postpartum Bonding Questionnaire (PBQ). Periodontal health status was assessed f

Background Fibroblast growth factor receptor 2 (FGFR2) and trinucleotide repeat-containing 9 (TNRC9) gene polymorphisms have been associated with some cancers. We aimed to assess the association of FGFR2 rs2981582 and TNRC9 rs12443621 polymorphisms with hepatocellular cancer risk. Methods One hundred patients with HCV-induced HCC, 100 patients with chronic HCV infection, and 100 controls were genotyped for FGFR2 rs2981582 and TNRC9 rs12443621 using allele-specific Real-Time PCR analysis. Results FGFR2 rs2981582 genotype TT was associated with increased risk of HCC when compared to controls (OR = 3.09, 95% CI = 1.24–7.68). However, it was significantly associated with a lower risk of HCC when using HCV patients as controls (OR =

This paper analyzes the effect of scaling-up model and acceleration history on seismic response of closed-ended pipe pile using a finite element modeling approach and the findings of 1 g shaking table tests of a pile embedded in dry and saturated soils. A number of scaling laws were used to create the numerical modeling according to the data obtained from 1 g shake table tests performed in the laboratory. The current study found that the behaviors of the scaled models, in general have similar trends. From numerical modeling on both the dry and saturated sands, the normalized lateral displacement, bending moment, and vertical displacement of piles with scale factors of 2 and 35 are less than those of the pile with a scale factor of 1 and the

Mature oil reservoirs surrounded with strong edge and bottom water drive aquifers experience pressure depletion and water coning/cresting. This laboratory research investigated the effects of bottom water drive and gas breakthrough on immiscible CO2-Assisted Gravity Drainage (CO2-AGD), focusing on substantial bottom water drive. The CO2-AGD method vertically separates the injected CO2 to formulate a gas cap and Oil. Visual experimental evaluation of CO2-AGD process performance was performed using a Hele-Shaw model. Water-wet sand was used for the experiments. The gas used for injection was pure CO2, and the “oleic” phase was n-decane with a negative spreading coefficient. The aqueous phase was deionized water. To evaluate the feasibilit