Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.
In this paper, a least squares group finite element method for solving coupled Burgers' problem in 2-D is presented. A fully discrete formulation of least squares finite element method is analyzed, the backward-Euler scheme for the time variable is considered, the discretization with respect to space variable is applied as biquadratic quadrangular elements with nine nodes for each element. The continuity, ellipticity, stability condition and error estimate of least squares group finite element method are proved. The theoretical results show that the error estimate of this method is . The numerical results are compared with the exact solution and other available literature when the convection-dominated case to illustrate the effic
... Show MoreBackground: Pain due to muscular cramp during hemodialysis is one of the most common problems experienced by patient undergoing hemodialysis, and is associated with poor outcomes of patients. The main aim of this study was to comparing the effects of lavender oil and olive oil massage on Pain due to muscular cramp during hemodialysis.
Methods: In this random clinical trial, 60 hemodialysis patients were enrolled randomly and allocated to two groups with 30 members in Lordegan and Brojen hospitals, Shahrekord, Iran. The intervention included flora massage on the lower leg muscles so that the first group received olive oil massage (10 drops) and the second group received lavender oil massage (10 dr
... Show MoreUse Almtafr axis to study the response component that isolates gave a positive response to the use of standard Almtafr which leads to lower the temperature and the number of cells at a temperature suitable Rifampicin resistant less than that TJ and similarly reflected on the frequency of mutations induced
The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
In this work a model of a source generating truly random quadrature phase shift keying (QPSK) signal constellation required for quantum key distribution (QKD) system based on BB84 protocol using phase coding is implemented by using the software package OPTISYSTEM9. The randomness of the sequence generated is achieved by building an optical setup based on a weak laser source, beam splitters and single-photon avalanche photodiodes operating in Geiger mode. The random string obtained from the optical setup is used to generate the quadrature phase shift keying signal constellation required for phase coding in quantum key distribution system based on BB84 protocol with a bit rate of 2GHz/s.