The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.
This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d o
... Show MoreThe use of legislation related to electronic contracting, through the adoption of the method of enactment of legislation and legislative intervention, and to be careful and cautious in the issuance of legislative texts that do not adversely affect the business activity, which is taking its steps for the first time on the path of electronic commerce in this new world by the new knowledge of the subject theoretically and practically , With the necessary assistance of legal expertise so that legislation does not constitute barriers and obstacles to the development of electronic commerce.
Compaction of triticale grain with three moisture contents (8%, 12%, and 16% wet basis) was measured at five applied pressures (0, 7, 14, 34, and 55 kPa). Bulk density increased with increasing pressure for all moisture contents and was significantly (p < 0.0001) dependent on both moisture content and applied pressure. A Verhulst logistic equation was found to model the changes in bulk density of triticale grain with R2 of 0.986. The model showed similar beha
The adsorption process of 5-Fluorouracil (5FU) drugs on Aluminum nitride nanotubes surface (AlNNTs) have been evaluated through density functional theory (DFT). The DFT results show that the interaction of AlNNTs with the F atoms of 5FU drugs is strong due to the fact that the amount of adsorption energy was about − 29.65 kcal.mol−1. Conversely, the interaction of the 5FU through O atoms with the AlNNTs was weaker due to the lower value of adsorption energy. Also, based on the values of Gibbs free energy, the 5FU adsorption on the surfaces of AlNNTs was spontaneous. In addition, based on natural bond orbital (NBO) analysis, the direction of charge transfer was from fluorine’s σ orbitals of the drug to nitrogen’s and aluminum’s n*
... Show MoreBackground: Healing of a tooth extraction socket is a complex process involving tissue repair and regeneration. It involves chemotaxis of appropriate cells into the wound, Transformation of undifferentiated mesenchymal cells to osteoprogenitor cells, proliferation and differentiation of committed bone forming cells, extracellular matrix synthesis, mineralization of osteoid, maturation and remodeling of bone. These cellular events are precisely controlled and regulated by specific signaling molecules. Some of these like transforming growth factor beta (TGF-?), vascular endothelial growth factor (VEGF), bone morphogenetic proteins (BMP) and insulin like growth factors (IGF) are well conserved proteins involved in the initial response to injur
... Show MoreThis work is devoted to study the properties of the ground states such as the root-mean square ( ) proton, charge, neutron and matter radii, nuclear density distributions and elastic electron scattering charge form factors for Carbon Isotopes (9C, 12C, 13C, 15C, 16C, 17C, 19C and 22C). The calculations are based on two approaches; the first is by applying the transformed harmonic-oscillator (THO) wavefunctions in local scale transformation (LST) to all nuclear subshells for only 9C, 12C, 13C and 22C. In the second approach, the 9C, 15C, 16C, 17C and 19C isotopes are studied by dividing the whole nuclear system into two parts; the first is the compact core part and the second is the halo part. The core and halo parts are studied using the
... Show MoreThe fingerprints are the more utilized biometric feature for person identification and verification. The fingerprint is easy to understand compare to another existing biometric type such as voice, face. It is capable to create a very high recognition rate for human recognition. In this paper the geometric rotation transform is applied on fingerprint image to obtain a new level of features to represent the finger characteristics and to use for personal identification; the local features are used for their ability to reflect the statistical behavior of fingerprint variation at fingerprint image. The proposed fingerprint system contains three main stages, they are: (i) preprocessing, (ii) feature extraction, and (iii) matching. The preprocessi
... Show MoreTechnological advances have yielded new molecular biology-based methods for the diagnosis of infectious diseases. The newest and most powerful molecular diagnostic tests are available at regional and national reference laboratories, as well as at specialized centers that are certified to conduct metagenomic testing. Metagenomic assays utilize advances in DNA extraction technology, DNA sequence library construction, high throughput DNA sequencing and automated data analysis to identify millions of individual strands of DNA extracted from clinical samples. At present, metagenomic assays are only possible at a small number of special research, academic and commercial laboratories. Continued research in human and path
... Show MoreObjective: Preparing training in a diverse style for young basketball players, and identifying the effect of training in a diverse style on some physical abilities (for young basketball players).Research methodology: the researchers chose the experimental method to know the research problem and its objectives, as it is represented by designing two equal groups, the control and the experimental, with pre- and post-tests. The study community was determined by youth basketball players for the 2023-2024 season, as the research community is (104) players, and a sample of (20) players was drawn from the youth category from Al-A'dhamiyah Sports Club, and it was chosen intentionally because they are the clubs most committed to training, as
... Show MoreIn this study, functional and numerical response tests, which are important components in the selection of biological control agent, were carried out. In functional response trials, the amount of food consumed, attack rate (a) and handling time (Th) were calculated for each developmental period, depending on the number of preys given after 24 hours. The obtained results were evaluated with the Holling. In numerical response experiments, the development of the predator insect was examined depending on the number of preys given in certain numbers (5, 10, 20, 40 and 80) and the data were recorded. This phase of the trials continued until the individuals died. At this stage of the trials, the reproductive response of the p
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