Density functional theory (DFT) calculations have been performed to investigating the effects of themolecular oxygen impurity on the quadrupole coupling constant (Qcc) parameters of armchair and zigzagboron nitride nanotubes (BNNTs). Optimization processes have been performed to relax the original andimpure structures of the investigated BNNTs. Afterwards, the Qcc parameters have been evaluated...

According to the Bronsted definition, any compound which has a hydrogen atom is an acid, since itmay be lost as a proton. A thermodynamical cycle is proposed to calculate absolute pKa values forBronsted acids in aqueous solution. The equilibrium of dissociation of a Bronsted acid depends onthe interaction of the acid and its conjugate base with solvent molecules. There fore the pKa valuedepends...

BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calcul...

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 ...

In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done.  At the     first compounds were optimized, then NBO calculations have been done. The results indicate changes of energy levels HOMO & LUMO, dipole moments, bond distance of N61-C<sub...

Structural properties of two representative (4,4) armchair and (6,0) zigzag boron phosphide nanotubes (BP-NTs) are studied by density functional theory (DFT) calculations. To this aim, both structures and also the equivalent layer-like structures are individually optimized; afterwards, the boron-11 and phosphorous-31 chemical shielding (CS) tensors are calculated in the optimized structures. Th...

One of the most challenging topics is the recognition of Chinese handwriting, especially offline recognition. In this paper, an offline recognition system based on multifeature and multilevel classification is presented for handwritten Chinese characters. Ten classes of multifeatures, such as peripheral shape features, stroke density features, and stroke direction features, are used in this sys...

Receiver-operating-characteristic analysis was used to assess the suitability of various heart-rate variability (HRV) measures for correctly classifying electrocardiogram records of varying lengths as normal or revealing the presence of heart failure. Scale-dependent HRV measures were found to be substantially superior to scale-independent measures (scaling exponents) for discriminating the two...

A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at B and N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and esp...