abstract: electrical sensitivity of a beryllium oxide nanotube (beont) was examined toward (c5h5n) molecule by using density functional theory (dft) calculations at the b3lyp/6-31(d) level, and it was found that the adsorption energy (ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. but when nanotubes has been doped with s and p atomes , the adsorption energy changed . cal...

  Background: The main purpose of this study was to determine the relationship between serum vitamin D and the status of bone mineral density in patients with low-energy hip and distal radius fracture. Methods: This retrospective case-control study was performed between January 2013 and January 2014. Participants aged 55 years or older were divided to case group including 85 patients with lo...

We have used a variational approach to calculate some thermodynamic properties of the quasi-one dimensional liquid 3He such as the energy, entropy, free energy, equation of state and heat capacity at finite temperature. We have employed the Lennard-Jones potential as the inter-atomic interaction. We have seen that the total energy increases by increasing both temperature and density....

lithium-ion batteries due to their higher energy density and lower associated environmental impacts comparing to the other batteries, recently have been highly considered. the materials used in anode, are one of the most important parts affecting batteries’ energy density and environmental impacts. the aim of this study is to investigate how environmental emissions of different materials as ano...

in this study, the effect of the secondary structure of the protein on the acid strength of three structures of random (r), alpha helix (α) and beta sheet (b) were investigated theoretically. these structures are related to the cationic amino acids of histidine and lysine in the polypeptide chain of eight-glycine residue. computational methods at the hf, b3lyp, x3lyp and m05-2x levels in the ga...