Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21...

The magnetic coupling constants of KCuF3, Sr2CuO2Cl2, La2CuO4, La2NiO4, K2NiF4, KNiF3, NiF2, KMnF3, and MnF2 are calculated with a hybrid density functional, in which 35% of the nonlocal Hartree-Fock exchange is mixed in the general gradient approximation to the density functional theory. The theoretical magnetic coupling constants for these materials with different structures, spins, and magne...

The ensemble density functional theory is valuable for simulations of metallic systems due to the absence of a gap in the spectrum of the Hamiltonian matrices. Although the widely used self-consistent field iteration method can be extended to solve the minimization of the total energy functional with respect to orthogonality constraints, there is no theoretical guarantee on the convergence of t...

The effective fragment potential (EFP) method, is a discrete method for the treatment of solvent effects, originally formulated using Hartree–Fock (HF) theory. Here, a density functional theory(DFT) based implementation of the EFP method is presented for water as a solvent. In developing the DFT based EFP method for water, all molecular properties (multipole moments, polarizabilitytensors, scre...

In this paper, we solve the quadratic $alpha$-functional equations $2f(x) + 2f(y) = f(x + y) + alpha^{-2}f(alpha(x-y)); (0.1)$ where $alpha$ is a fixed non-Archimedean number with $alpha^{-2}neq 3$. Using the fixed point method and the direct method, we prove the Hyers-Ulam stability of the quadratic $alpha$-functional equation (0.1) in non-Archimedean Banach spaces.

abstract   background : although, different studies on end-to-side nerve repair, results are controversial. the importance of this method in case is unavailability of proximal nerve. in this method, donor nerves also remain intact and without injury. in compare to other classic procedures, end-to-side repair is not much time consuming and needs less dissection. overall, the previous studies in ...

Given the complexity of today’s software systems, Software Architecture is a topic that has recently increased in significance. It is consider as a key element in the design and development of systems and has the ability to promote/punish some quality characteristics. Quality is related mainly to the non-functional requirements expected of the system. Using appropriate methods for Architectural...

in  this  study,  amino  functional  groups  were  chemically  bonded  to  the  surface  of  newly synthesized  kit-6  mesoporous  magnetite  nanoparticles  (mmnps)  by  post-toluene  reflux synthesis method.  this method  treats  calcined mesoporous  nanoparticles with  the  functional organosilanes.  physical  and  chemical  structures  of  the  synthesized  mesoporous  magnetite nanoparticle...

The electroluminescence from PPV and the blue light emission from PPP constitute exciting subjects of study. The band gap of these semiconducting polymers can be engineered in a wide range from red to ultraviolet by structural changes made on them. In the present work, we present a theoretical approach based on semiempirical and ab initio total energy and force calculations of PPV and PPP. We p...

Wastl introduced for first time a tableaux-like method based on an inference system for deriving all minimal keys from a relational schema. He introduced two inference rules and built an automated method over them. In this work we tackle the key finding problem with a tableaux method, but we will use two inference rules inspired by the Simplification Logic for Functional Dependencies. Wastl’s m...