let $x$ be a reflexive banach space, $t:xto x$ be a nonexpansive mapping with $c=fix(t)neqemptyset$ and $f:xto x$ be $delta$-strongly accretive and $lambda$- strictly pseudocotractive with $delta+lambda>1$. in this paper, we present modified hybrid steepest-descent methods, involving sequential errors and functional errors with functions admitting a center, which generate convergent sequences t...

For many years systems engineers have produced traditional system requirements specifications containing shall-statement requirements. The rapid adoption of use case modeling for capturing functional requirements in the software community has caused systems engineers to examine the utility of use case models for capturing system-level functional requirements. A transition from traditional shall...

We present an accurate and efficient technique for calculating thermal X-ray absorption fine structure (XAFS) Debye-Waller factors (DWFs) applicable to crystalline materials. Using Density Functional Theory on a 3 3 3 × × supercell pattern of MnO structure, under the nonlocal hybrid B3LYP functional paired with Gaussian local basis sets, we obtain the normal mode eigenfrequencies and eigenvecto...

The performances of the B3LYP density functional in the computation of harmonic and anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta quality for a set of semirigid molecules containing from 4 to 12 atoms. The quality of the results is assessed by comparison with the most reliable computations available in the literature. The study reveals that the relati...

The Infrared spectrum of L-phenylalanine L-phenylalaninium-benzoic acid (LPB) was recorded and analyzed in the region 4000–400 cm. Optimized geometrical structures and harmonic vibrational frequencies have been computed by the B3 based (B3LYP) density functional method using 6-31+G (d, p). The calculated first hyperpolarizability is comparable with the reported value of similar structures and m...

In this paper,we investigate the pricing and return policy issueof one-echelon green supply chain, contain a manufacture who produces two type of products: green and non-green products. These products have a same functional but in selling price and environmentally issues have different effects. Also we consider return policy for both products that can stimulate the customer valuation. We develo...

The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...

Electronic circular dichroism spectra transition energies and intensities were modeled using the independent particle model within the Kohn-Sham theory. The data obtained were compared with higher level calculations and experimental data. Since the model describes main features in the experimental spectra qualitatively well, it is being proposed as a fast and efficient simulation technique for ...

Some theoretical properties were analyzed and compared with the experimental data for Tamoxifen molecule, a drug commonly used as complementary therapy for breast cancer. The molecular structure and some chemical reactivity parameters were calculated through Density Functional Theory using different functionals, including B3LYP, PBE0, PBEPBE, TPSS, TPSSh and the M05 and M06 density functionals ...

A theoretical study of possible metallization sites within polypeptide structures is reported. The study has involved performing density functional B3LYP calculations in order to describe the affinities of various amino acids and larger peptide fragments towards copper ions. The results obtained for small amino acid systems have been used in the theoretical analysis of feasible metallization si...