In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group 𝐶2𝑣where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule from𝐷3â„Žto 𝐶2𝑣, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symm

Cerium oxide CeO2, or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the effect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

Rare earth elements (Cerium, Lanthanum and Neodymium) doped CdS thin films are prepared using the chemical Spray Pyrolysis Method with temperature 200 oC. The X-ray diffraction (XRD) analysis refers that pure CdS and CdS:Ce, CdS:La and CdS:Nd thin films showed the hexagonal crystalline phase. The crystallite size determined by the Debye-Scherrer equation and the range was (35.8– 23.76 nm), and it was confirmed by field emission scanning electron microscopy (FE-SEM). The pure and doped CdS shows a direct band gap (2.57 to 2.72 eV), which was obtained by transmittance. The room-temperature photoluminescence of pure and doped CdS shows large peak at 431 nm, and two small peaks at (530 and 610 nm). The Current – voltage measurement in da

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.

This work is divided into two parts first part study electronic structure and vibration properties of the Iobenguane material that is used in CT scan imaging. Iobenguane, or MIBG, is an aralkylguanidine analog of the adrenergic neurotransmitter norepinephrine and a radiopharmaceutical. It acts as a blocking agent for adrenergic neurons. When radiolabeled, it can be used in nuclear medicinal diagnostic techniques as well as in neuroendocrine antineoplastic treatments. The aim of this work is to provide general information about Iobenguane that can be used to obtain results to diagnose the diseases. The second part study image processing techniques, the CT scan image is transformed to frequency domain using the LWT. Two methods of contrast

The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

Hypothyroidism is the decrease in thyroid hormones production and thyroid gland function. Hashimoto’s thyroiditis is the most common cause of hypothyroidism with production of autoantibodies directed toward autoantigens thyroglobulin (Tg) and thyroid peroxidase (TPO). This study was carried out to determine and compare serum and salivary levels of thyroid antibodies (TPO-Ab and Tg- Ab) in hypothyroid patients (with and without periodontitis) and healthy control; as well as to estimate the possibility to evaluate and measured these antibodies in the saliva as measured in the serum. Serum and saliva samples were collected from sixty hypothyroid patients with age ranged (20-64) years (30 of patients were with periodontitis and 30 without per