To determine the non-bonded interaction energies between Naphthalene and B12N12 Nano ring in different orientations and distances, geometry of molecules with B3LYP method and 6-31g* basis set optimized. Also reactivity and stability of Naphthalene alone and in the presence B12N12 Nano ring checked. Then calculated the NBO, NMR, FREQ, NICS and muliken charge of Naphthalene atoms alone and in the...

The detection and quantification of potential genotoxic impurities (PGIs) play an important role in the pharmaceutical industry. The industry needs highly selective and sensitive analytical methods for trace level quantification of these PGIs in drug substances. A sensitive and stability indicating LC-MS/MS method was developed for the simultaneous detection and quantification of (S)-4-(4-amino...

in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

The impact of atomic charge definition for describing the crystal polarizing electric field has been assessed in view of predicting the linear and nonlinear optical susceptibilities of molecular crystals. In this approach, the chromophores are embedded in the electric field of its own point charges, which are evaluated through a self-consistent procedure including charge scaling to account for ...

OBJECTIVE To define non-bacterial osteitis (NBO) as a clinical entity possibly associated with autoimmune manifestations. Patients with sterile osteitis were analysed to develop diagnostic criteria. METHODS A total of 89 patients with non-bacterial inflammatory bone lesions were observed for a median of 49 months. History, diagnostic imaging, laboratory and histological data were obtained. Mu...

PURPOSE To investigate the efficacy of normobaric oxygen (NBO) therapy for treatment of scleral ischemia or melt. METHODS This prospective interventional case series includes 9 eyes of 8 patients with scleral ischemia or melt of diverse etiologies. Following the failure of conventional medical and/or surgical therapy to improve ischemia or upon clinical deterioration, NBO was initiated. All p...

BACKGROUND AND PURPOSE Normobaric hyperoxia (NBO) has been shown to exert neuroprotective effects against cerebral ischemia and to restore penumbral oxygenation. Inspired by recent reports on postconditioning with intermittent occlusions of cerebral artery, we tested the hypothesis that intermittent NBO (iNBO) may cause oscillation of cerebral oxygenation and thereby elicit repetitive interrupt...

BACKGROUND Hyperbaric oxygenation has been used for various purposes, but its clinical application is limited due to its pulmonary toxicity. We evaluated the therapeutic value of normobaric hyperoxygenation (NBO) for vascularized and nonvascularized tissue transplantation. METHODS Tissue oxygen partial pressure (PtO2) was measured for various organs in mice under inspiratory oxygen of 20%, 60...

BACKGROUND The use and benefits of normobaric oxygen (NBO) in patients suffering acute ischemic stroke is still controversial. RESULTS Here we show for the first time to the best of our knowledge that NBO reduces both NMDA-induced calcium influxes in vitro and NMDA-induced neuronal degeneration in vivo, but increases oxygen and glucose deprivation-induced cell injury in vitro and ischemia-ind...

Isoreticular metal organic frameworks (IRMOFs) have shown high uptake capabilities for storage of H₂ (11.5 wt % at 77 K and 170 bar). A significant literature has employed fragment models and a single adsorbed H₂ to identify adsorption sites within IRMOFs, as well as the necessary adsorbate-adsorbent interactions needed to reach sufficient adsorption enthalpy for practical usage, however at hig...