The Gaussian orthogonal ensemble (GOE) version of the random matrix theory (RMT) has been used to study the level density following up the proton interaction with ⁴⁴Ca, ⁴⁸Ti and ⁵⁶Fe.

A promising analysis method has been implemented based on the available data of the resonance spacing, where widths are associated with Porter Thomas distribution. The calculated level density for the compound nuclei ⁴⁵Sc,⁴⁹Vand ⁵⁷Co shows a parity and spin dependence, where for Sc a discrepancy in level density distinguished from this analysis probably due to the spin  misassignment .The present results show an acceptable agreement with the combinatorial method of level density.

BN Rashid, AKF Jameel, Al- Ustath: Quarterly Scientific Journal, 2017 - Cited by 15

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

Ab – initio density function theory (DFT) calculations coupled with Large Unit Cell (LUC) method were carried out to evaluate the electronic structure properties of III-V zinc blend (GaAs). The nano – scale that have dimension (1.56-2.04)nm. The Gaussian 03 computational packages has been employed through out this study to compute the electronic properties include lattice constant, energy gap, valence and conduction band width, total energy, cohesive energy and density of state etc. Results show that the total energy and energy gap are decreasing with increase the size of nano crystal . Results revealed that electronic properties converge to some limit as the size of LUC increase .

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.

Nanocomposites of polymer material based on CdS as filler
material and poly methyl methacrylate (PMMA) as host matrix have
been fabricated by chemical spray pyrolysis method on glass
substrate. CdS particles synthesized by co-precipitation route using
cadimium chloride and thioacetamide as starting materials and
ammonium hydroxide as precipitating agent. The structure is
examined by X-ray diffraction (XRD), the resultant film has
amorphous structure. The optical energy gap is found to be (4.5,
4.06) eV before and after CdS addition, respectively. Electrical
activation energy for CdS/PMMA has two regions with values of
0.079 and 0.433 eV.

     Enol-Keto tautomerism in 1-[(E)-1,3-benzothiazol-2-ylazo]naphthalen-2-ol has been studied using the B3LYP functional of density functional theory (DFT) with 6-31G(d,p) basis set. Relative and absolute energies, transition state geometries (TS), dipole moments, entropies, enthalpies and Gibbs free energies, equilibrium constants (K_T) and rate of tautomerization (k_r) were calculated. Also, the computations of geometries and vibration frequencies for the tautomers were calculated and compared. The results of the calculations showed that the enol form is the most stable form than other isomers, this might be due to intra-hydrogen bonding. The TS1 activation energies for tautomer A ↔ B, ta

In this paper a stage structure prey-predator model with Hollimg type IV functional response is proposed and analyzed. The local stability analysis of the system is carried out. The occurrence of a simple Hopf bifurcation and local bifurcation are investigated. The global dynamics of the system is investigated with the help of the Lyapunov function. Finally, the analytical obtained results are supported with numerical simulation and the effects of parameters system are discussed. It is observed that, the system has either stable point or periodic dynamics.

In this paper, the concept of a hyper structure KU-algebra is introduced and some related properties are investigated. Also, some types of hyper KU-algebras are studied and the relationship between them is stated. Then a hyper KU-ideal of a hyper structure KU-algebra is studied and a few properties are obtained. Furthermore, the notion of a homomorphism is discussed.