The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

The increased surface area-to-volume ratio of nanoparticles, quantum size effects and the ability to tune surface properties through molecular modification make nanostructures ideal for environmental remediation. The present piece of work reports the preparation and characterization of nano cellulosic fibers (NCFs) with further polymeric reinforcement using vinyl sulphonic acid for the remediat...

The increased surface area-to-volume ratio of nanoparticles, quantum size effects and the ability to tune surface properties through molecular modification make nanostructures ideal for environmental remediation. The present piece of work reports the preparation and characterization of nano cellulosic fibers (NCFs) with further polymeric reinforcement using vinyl sulphonic acid for the remediat...

in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...

The corrosion inhibition potential and efficacy of 2-hydropyrimidine-2-thione derivative on mildsteel in 0.5 M sulfuric acid solution was investigated using electrochemical polarization and FTIRspectroscopic techniques. In addition, docking studies were carried out as theoretical investigationof adsorption inhibitor on iron surface. The results of polarization studies indicate...

objective(s): carbon nanotube (cnt) has been widely applied at molecular and cellular levels due to its exceptional properties. studies based on conjugation of cnts with biological molecules indicated that biological activity is preserved. polyethylenimine (pei) is explored in designing novel gene delivery vectors due to its ability to condense plasmid dna through electrostatic attraction. in t...

Objective(s): Carbon nanotube (CNT) has been widely applied at molecular and cellular levels due to its exceptional properties. Studies based on conjugation of CNTs with biological molecules indicated that biological activity is preserved. Polyethylenimine (PEI) is explored in designing novel gene delivery vectors due to its ability to condense plasmid DNA through electrostatic attraction. In t...