Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.

Background: The isthmus is a difficult area in the root canal complex to manage. The research aimed to evaluate the efficiency of three different obturation techniques (lateral condensation, EandQ (thermoplasticized gutta percha system) and Soft Core (thermoplasticized core carrier gutta percha system)) to obturate the isthmus area of roots prepared by two different instrumentation techniques (rotary ProTaper universal and ProTaper Next systems). Material and method: Sixty freshly extracted teeth were randomly divided into two main groups (A and B) of 30 teeth each. Group A was prepared by rotary ProTaper Universal whereas group B was prepared by ProTaper Next system. Each main group was then randomly subdivided into three subgroups of 10 t

A. chroococcum isolate was examined for its ability to produce the hydrolytic enzymes chitinase, pectinase, protease, and lipase, in an effort to enhance the growth of fava bean (Vicia faba). Biological experiment was conducted in pots with complete random design (CRD). The experiment includes three treatments: control (plant without treatment) (P), NPK fertilizer (plant + fertilizer) (PF), and A. chroococcum inoculum (plant + A. chroococcum) (PA). These treatments were performed with sterile and non-sterile soil, which were planted with fava beans. At the end of experiment (seven weeks from planting), length and weight of plant shoot and plant root were calculated. The results show that the isolate wa

MR Younus, 2022

The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage rea

The research tagged with (similar rulings in the holy heavenly books - the Holy Qur’an and the Bible) highlights that there are a number of rulings in the heavenly books that are similar to each other in terms of content, meaning and significance and did not change from one prophet to another because they relate to the basic interests on which social relations are built. Documenting ties, preserving rights, preventing abuse, etc. These are among the divine purposes in clarifying rulings in order to reach their goals and achieve their goals. Therefore, by combining these rulings, many problems and incidents that are the subject of disagreement and doubt between the two religions can be achieved and addressed. Those who want reform, righ

The global oil market is one of the most important markets in the world and occupies especially for countries consuming and producing countries, and the status of understanding of the mechanism for determining prices in the market help to stand on many factors affecting oil demand and supply of oil and geopolitical factors, climate and alternative sources of energy .. etc. factors, and that the main objective of the research is to study the causes and results left behind by the oil price shocks in the world market, and the movement of these factors be through a cycle of energy that explain the strength of competition between these factors and their effects on prices, when demand increases evolution Large image leads to significan