Over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject ofintense experimental research. Plants represent a main source of natural antioxidants that might serveas leads ...

In this paper we have down three theoretical study by using Monte Carlo simulation and Mm+,AMBER and OPLS force field. The calculations were carried out using Hyper Chem professional,release 7.01 package of ...

An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. ...

This review reports recent advances in the field of polymer–layered silicate nano composites. Thesematerials have attracted both academic and industrial attention because they exhibit dramaticimprovement in ...

A batch adsorption study was applied to investigate the adsorption of Pb2+ ions from aqueous solutionby nanographene (nG).The adsorption percentage of Pb2+ions onto nG samples at different initial pH,contact ...

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule ...

In this paper, the effect of penicillin G drug as a green corrosion inhibitor on mild steel in 1.0 Mhydrochloric acid solution has been investigated using potentiodynamic polarization, electrochemicalimpedance ...