In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

We report the synthesis of penicillamine-protected Ag20 nanoclusters (NCs), with properties of high monodispersity, red fluorescence and water solubility. Full characterization of the Ag20 NCs is addressed, along with first-principles optimization calculations, revealing the chemical composition and structure of the as-prepared Ag NCs within a molecular formula [Ag20(DPA)18-H]-. Moreover, natur...

with the aim of recognizing the steric effects on the silylenic r2c6h6si structures, dft calculationsare carried out on 8 structures of r2c6h6si (where r is hydrogen (h), methyl (me), isopropyl (i-pro),and tert-butyl (tert-bu)). these species are at either triplet (t) or singlet (s) states. singlet–tripletenergy separations ( me (20.32) > t-bu (15.92).all singlet states of r2c6h6si, are more st...

The decomposition reaction of niobium(V) oxytrichloride ammoniate to the oxynitride of niobium in the 5+ oxidation state was developed in a methodological way. By combining elemental analysis, Rietveld refinements of X-ray and neutron diffraction data, SEM and TEM, the sample compound was identified as approximately 5 nm-diameter particles of NbO(1.3(1))N(0.7(1)) crystallizing with baddeleyite-...

Bioactive molecules are playing essential role in the field of drug discovery and various pharmaceutical applications. Vibrational spectral investigations of the anti-Candida agent ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)(4-methylphenyl)methanone ((1E)-IPMM) have been recorded and analyzed to understand its structural geometry, interand intra-molecular interactions. The equil...

Hyperbaric (HBO) and normobaric (NBO) oxygen therapy have been shown to be neuroprotective in focal cerebral ischemia. In previous comparative studies, NBO appeared to be less effective than HBO. However, the experimental protocols did not account for important advantages of NBO in the clinical setting such as earlier initiation and prolonged administration. Therefore, we compared the effects o...

In order to improve clinical trial design and translation of normobaric oxygen (NBO) treatment of ischemic stroke, NBO treatment parameters need to be better understood. This study investigated NBO treatment efficacy at two different stroke severities and two NBO treatment durations in rats. For the 60-min middle cerebral artery occlusion (MCAO), NBO treatment for 25 min and 150 min were studie...

BACKGROUND Voxel-based algorithms using acute multiparametric-MRI data have been shown to accurately predict tissue outcome after stroke. We explored the potential of MRI-based predictive algorithms to objectively assess the effects of normobaric oxygen therapy (NBO), an investigational stroke treatment, using data from a pilot study of NBO in acute stroke. METHODS The pilot study of NBO enro...

BACKGROUND AND PURPOSE Recent studies suggest that normobaric oxygen therapy (NBO) is neuroprotective in acute ischemic stroke. METHODS We performed multivoxel magnetic resonance spectroscopic imaging and diffusion/perfusion MRI in patients with stroke treated with NBO or room air. Imaging was performed before, during, and after therapy. RESULTS Voxel-based analysis showed excellent correla...

In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using the HF and DFT method and in the base series 6-31G *. Natural Transplantation Orbital (NBO), hybrid capacity for bindings and is obtained. The ratio of the internal electrons, V...