In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...

inib-the main external virulence factor of the bacterium listeria monueytogenes- contains seven parallelb-strands at its concave face with a patches of five exposed aromatic amino acids as a hot spot for host receptor(met) binding. for better understanding of energetic and physicochemical pmpendes, (u)folding transition,binding affinity and makmetic shielding censors of jab-crp-ii-sheet ab hull...

The effect of organic solvents on the phosphorylation of the Ca2+-dependent ATPase of sarcoplasmic reticulum by inorganic phosphate in the absence of a calcium gradient was investigated. Kinetic analysis of the reaction in water and water-organic solvent media according to a bireactant scheme shows no correlation between changes in kinetic parameters and the dielectric constant of the mixed sol...

It is known that conventional metal-oxide-silicon ~MOS! devices will have gate tunneling related problems at very thin oxide thicknesses. Various high-dielectric-constant materials are being examined to suppress the gate currents. In this article we present theoretical results of a charge control and gate tunneling model for a ferroelectric-oxide-silicon field effect transistor and compare them...

Using the Solvent Evaporating and Atomic Emission Spectrophotometric methods, the solubilitiesof Li2CO3 were determined in various mixed- solvent "water + ethanol" with various mass percentof ethanol, and in the presence of NaNO3 in various molarities at 25.0°C . The results wereinterpreted in terms of mean ionic activity coefficient and ion association phenomenon.

grading of agricultural products has always been a subject of research by scientists. one of the criteria to be chosen for grading of fruits is the fruit's level of ripeness. different methods have been employed to assess the status of fruit ripeness some of which are destructive and others are not so. in this research, a noninvasive capacitive method was used to estimate the ripeness leve...

Water exists in two spin isomers, ortho and para, that have different nuclear spin states. In bulk water, rapid proton exchange and hindered molecular rotation obscure the direct observation of two spin isomers. The supramolecular endofullerene H2O@C60 provides freely rotating, isolated water molecules even at cryogenic temperatures. Here we show that the bulk dielectric constant of this substa...

We analyze, using Monte Carlo simulations, how a dielectric medium, modeled as a Stockmayer fluid, modulates the force between two similarly charged surfaces. A major objective is to provide a basis for understanding the strengths and weaknesses of the primitive model. The system studied has uniformly charged walls separated by counterions and solvent, where the latter is kept at constant chemi...