As drug delivery systems Nanoparticulan widely investigated because of many advantages such as smaller size,controlled drug release potentiaL targeting ability, enhancement of therapeutic efficacy and reduction oftoxicity. So, carbon nanotubes have recently received considerable attention as alternative drug delivery carrierIn this study we investigate interaction of tamoxifen with open-end of ...

The reaction of protonated methionine with the lowest electronically excited state of molecular oxygen O(2)(a(1)Δ(g)) was studied in a guided ion beam apparatus, including the measurement of reaction cross sections over a center-of-mass collision energy (E(col)) range of 0.1-2.0 eV. A series of electronic structure and RRKM calculations were used to examine the properties of various complexes a...

We have performed a systematic investigation of the influence of the basis set on relative spin-state energies for a number of iron compounds. In principle, with an infinitely large basis set, both Slater-type orbital (STO) and Gaussian-type orbital (GTO) series should converge to the same final answer, which is indeed what we observe for both vertical and relaxed spin-state splittings. However...

purpose : to investigate intraocular pressure (iop) changes due to different serum level heights by using tonopen in acquired globes from the iran eye bank (ieb). methods : in this interventional prospective case series, serum were infused into 18 normal globes acquired from ieb by using 21g needle inserted in vitreal space through optic nerve head to change the iop by different fluid level hei...

In this study, methyl α-D-glucopyranoside and its modified derivatives were optimized by employing density functional theory (DFT) with B3LYP/3-21G level to explore their structural thermodynamic properties. Electronic energies, enthalpies, Gibbs free dipole moments, Highest occupied molecular orbital (HOMO)-lowest unoccupied (LUMO) gaps, the of states (DOS) electrostatic potential (MEP) these ...

ABSTRACT. In this present study, Density fuctional theoretical computations are performed at (B3LYP, PBEPBE), HF and MP2 level with 3-21G basis sets to derive optimized geometry bonding features. The calculated geometrical parameters have been compared experimental data. intermolecular O–H…O N–H…O hydrogen bonds involved in crystal structure stabilization. An intramolecular O–H…N bond is observ...

The molecular structures of Se(SCH(3))(2) and Te(SCH(3))(2) were investigated using gas-phase electron diffraction (GED) and ab initio and DFT geometry optimisations. While parameters involving H atoms were refined using flexible restraints according to the SARACEN method, parameters that depended only on heavy atoms could be refined without restraints. The GED-determined geometric parameters (...

Abstract Background Dietary patterns play an important role in Inflammatory Bowel Disease (IBD). The Index (DII) is a diet quality score that estimates the inflammatory potential of dietary pattern on markers. Recently, Groningen Anti-Inflammatory Diet (GrAID) was developed to improve disease course patients with IBD. aim this study investigate whether following GrAID improves based DII compare...

a novel pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [co(no3)2].6h2o has been obtained by the reaction of pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. the structures of [co(pydc)(phen)(h2o)](pydch2).4h2o receptors, and their complexes were optimized using dft method at the b3lyp/3-21g** level. the highest occupied molecular o...

Eye-gaze-controlled interfaces allow the direct manipulation of a graphical user interface by looking at it. This technology has great potential in military aviation, particular, operating different displays situations where pilots’ hands are occupied with flying aircraft. paper reports studies on analyzing accuracy eye-gaze-controlled inside aircraft undertaking representative missions. We rep...