Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

Abstract\

The value chain analysis is main tools to achieve effective and efficient cost management; it requires a depth and comprehensive understanding for all internal and external activities associated with creating value.  Supply chain as apart of value chain, that means managing it in active and efficient can achieve great results when adopting a comprehensive and integrated performance for these two chains activities. The research aims to identify possible ways to integrate the performance of value and supply chains of the sample" Kufa-cement plant" and determine the effect of this integration in enhancing customer value. The research arrival that logical and integrated analysis of value and supply chains helps

The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp = η5 -C5Me5), was explored by using the Quantum Theory of Atoms-in-Molecules (QTAIM). The properties of bond critical points such as the bond delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible than

KE Sharquie, AA Noaimi, AM Oweid, JSSDDS, 2009 - Cited by 2

A new Schiff base ligand Bis-1,4-di[N-3-(2-hydroxy-1-amino)- acetophenonylidene] benzylidene [L] and its complexes with (Mn(II) ,Co(II) ,Ni(II and Cu(II)) were synthesized . The ligand was prepared in two steps. In the first step a solution of (terphthalaldehyde) in methanol reacts under reflux with (p-aminoacetophenone) to give an intermediate compound [1-[3-({4-[(3-Acetyl-phenylimino)-methyl]-benzylidene}-amino)-phenyl]- ethanone which reacts in the second step with (2-Amino-phenol) giving the mentioned ligand. The complexes were synthesized by addition the corresponding metal salt solution to the solution of the ligand in methanol under reflux in (1:1) metal to ligand ratio. On the basis of, molar conductance, I.R., UV-Vis, HPLC, chlorid

Background: Measuring implant stability is an important issue in predicting treatment success. Dental implant stability is usually measured through resonance frequency analysis (RFA). Osstell® RFA devices can be used with transducers (Smartpeg™) that correspond to the implants used as well as with transducers designed for application with Penguin® RFA devices (Multipeg™). Aims: This study aims to assess the reliability of a MultiPeg™ transducer with an Osstell® device in measuring dental implant stability. Materials and Methods: Sixteen healthy participants who required dental implant treatment were enrolled in this study. Implant stability was measured by using an Osstell® device with two transducers, namely, Smartpeg™ and M

Prediction of daily rainfall is important for flood forecasting, reservoir operation, and many other hydrological applications. The artificial intelligence (AI) algorithm is generally used for stochastic forecasting rainfall which is not capable to simulate unseen extreme rainfall events which become common due to climate change. A new model is developed in this study for prediction of daily rainfall for different lead times based on sea level pressure (SLP) which is physically related to rainfall on land and thus able to predict unseen rainfall events. Daily rainfall of east coast of Peninsular Malaysia (PM) was predicted using SLP data over the climate domain. Five advanced AI algorithms such as extreme learning machine (ELM), Bay

Objective : Multiple sclerosis (MS) is a common neurological disease deeply linked with the immune-inflammatory disorders whereas the term (multiple) mostly refers to the multi-focal zones of Inflammation caused by lymphocytes and macrophages infiltration besides oligodendrocytes death. Accordingly , the dysfunctional immune system able to damage myelin ( a pivotal component of the central nervous system ) which responsible for communication among neurons. The aim of the present study is to innovate a biochemical relationship between MS and thyroid hormones (THs) by highlighting immunological responses and also to examine the action of Interferon beta (IFNβ) drug on thyroid hormone (THs) and thyroid stimulation hormone (TSH). Materials and