The Raman and infrared (IR) spectra for the alkali metaphosphate crystals composed of Q2 units pyrophosphate crystal Q1 were assessed by density functional theory calculations. assignments peaks calculated IR consistent with reported phosphate glasses except assignment around 1100 cm?1 crystals. Peaks have been assigned to asymmetric stretching vibrations bonds between phosphorus atoms non-brid...

Through N-alkylation of 1,4-diazabicyclo [2.2.2] octane with 1-bromooctane a new ionic liquid, namely 1?octyl?1,4?diazabicyclo octan?1?ium Bromide [C8DABCO+][Br?] has been synthesized and characterized by FT-IR, FT-Raman 1H 13C-NMR spectroscopies. Three C-H•••Br bonds were predicted natural bond orbital (NBO), atoms in molecules (AIM) calculations orders but monodentate coordination between cat...

Density Functional Theory (DFT) calculations have been carried out using a Polarizable Continuum Model (PCM) in an attempt to investigate the electro-molecular properties of branched-chain glucoside (C14C10-D-glucoside) isomers. The results showed that αconfiguration of pyranoside form is thermodynamically the most stable, while the solution should contain much more β...

In this document, we discuss the philosophy, theory, and practice of scheduling computational processes on target hardware in the context of the Adaptive Image Manager (AIM) project. Emphasis is placed on (a) operational constraints, (b) highand low-level structure and functionality of technique, (c) algorithms and statistical analysis, and (d) design and performance analysis of the prototype a...

ABSTRACT The main objective of this work is to investigate the adsorption of Pyrrole 2-carboxylic acid (PCA) from O, N and C sites on the surface of pristine and Ni doped B12N12 nano cage by using density functional theory (DFT). The results of adsorption energy indicate that the adsorption of PCA on the surface of B12N12 and NiB11N12 is exoth...

In order to protect the brain before an irreversible injury occurs, penumbral oxygenation is the primary goal of current acute ischemic stroke treatment. However, hyperoxia treatment remains controversial due to the risk of free radical generation and vasoconstriction. Melatonin is a highly potent free radical scavenger that protects against ischemic stroke. Considering its anti-oxidant activit...

We examined the effect of hyperbaric oxygen (HBO) and normobaric oxygen (NBO) on neurologic damage and brain oxygenation before and after focal cerebral ischemia in rats. A middle cerebral artery occlusion (MCAO)/reperfusion rat model was used. The rats were sacrificed 22 h after reperfusion, and the infarct volume was evaluated. In study A, HBO (2.0 ATA), NBO (100% oxygen) and normobaric air (...

OBJECTIVE To assess neurological sequelae in patients with all grades of carbon monoxide (CO) poisoning after treatment with hyperbaric oxygen (HBO) and normobaric oxygen (NBO). DESIGN Randomised controlled double-blind trial, including an extended series of neuropsychological tests and sham treatments in a multiplace hyperbaric chamber for patients treated with NBO. SETTING The multiplace ...

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...