Entropy as a measure of uncertainty was used to represent the results of the wavelet technique in electrochemical noise analysis. The experimental signals were obtained by recording the electrochemical potential and current ...

An ab initio and density functional theory (DFT) study about conformational analysis of tripeptide model HCO−GLY−L−ILE−GLY−NH2 is presented. The tripeptide was scanned about initial, central, and final residues, separately ...

In this article, we have calculated some thermodynamic properties for a system consisting of singy ionized 3He atoms and their corresponding removed electrons by employing the second quantization method at finite temperature. ...

Ultrasonic-assisted method was applied for preparation of Cu+2-doped ZnS nanoparticles (mole fractions of Cu+2 ions are 0.000, 0.015, 0.030 and 0.060) in water as a template-free and green method at 30 min. The prepared ...

The modified NRTL (m-NRTL) model is used to represent the excess Gibbs free energy of aqueous (alcohol + electrolyte) solutions. In this work, the m-NRTL model previously developed for representation of vapor-liquid ...

QCT calculations were performed to study the behavior of energized NH2OH formed by association collision of NH2 radical with OH radical. A potential energy surface that describes the behavior of the title reaction has been ...

In the first part of this work, correlation between optical activity and elements of magnetic susceptibility tensor (MST) for five classes of model small molecules containing a single chiral center has been studied using ...

Density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). This study is conducted at B3LYP/6-31G* level of theory. Sulfur dioxide ...

The safe and effective management of radioactive waste has been given utmost importance from the very inception of nuclear industry in India and it covers the entire range of activities from handling, treatment, conditioning, ...

In this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. X-ben||TAZ∙∙∙Y1,Y2,Y3 ...