A comparative systematic study of the CrO2F2 compound has been performed using different conventional ab initio methodologies and density functional procedures. Two points have been analyzed: first, the accuracy of results yielded by each method under study, and second, the computational cost required to reach such results. Weighing up both aspects, density functional theory has been found to b...

A self-consistent method for calculating electron transport through a molecular device is developed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the framework of the nonequilibrium Green function approach. To avoid the substantial computational cost in finding the I-V characteristic of large systems, we also de...

This paper presents an analysis of technical efficiency and technology gap ratio (TGR) in greenhouse cucumber in Fars Province, Iran. Cucumber production was chosen for this study for the reason that greenhouse productions in this provincemainly have focused on this product. The data used in this study was obtained from a random sample of 127 greenhouses in Fars Province for 2010 to 2011. Metaf...

Alanine scanning mutagenesis of a recently reported prostate cancer cell-selective Protein Transduction Domain (PTD) was used to assess the specific contribution each residue plays in cell uptake efficiency and cell-selectivity. These studies resulted in the identification of two key residues. Extensive mutagenesis at these key residues generated multiple mutants with significantly improved upt...

The effects of changes in cellular characteristics and dissolved organic matter (DOM) on dissolved air flotation (DAF) harvesting of Chlorella zofingiensis at the different growth phases were studied. Harvesting efficiency increased with Al(3+) dosage and reached more than 90%, regardless of growth phases. In the absence of DOM, the ratio of Al(3+) dosage to surface functional group concentrati...

The modulation of complement functional efficiency by serum histidine-rich glycoprotein (HRG) was investigated. Addition of exogenous HRG to prewarmed diluted serum, followed immediately by sensitized sheep erythrocytes (EA), resulted in enhanced hemolysis. However, when HRG was incubated with diluted serum for 10 minutes at 37 degrees C, inhibition of hemolysis occurred. The biphasic modulatio...

One of the fundamental problem to solved, connected with a way of proceeding in hip osteoarthritis is appropriate selection of diagnosis methods. Various scores helps in assessment of functional efficiency of the hip. They are applied on variable stages of diagnosis process, assumed way of treatment included physiotherapy and to analysis achieved results of treatment. Universal applied scores a...

Supplemental Materials and Methods Data acquisition Resting state fMRI. Our brain is a complex dynamic system in which information is continuously processed and transferred between brain regions with highly correlated functional dynamics (Sporns et al., 2000; Sporns et al., 2004). These coherent dynamics are believed to reflect the existence of functional connections between these regions. Func...