This paper describes our interest on the ethanol separation and the enhancement of the obtained interaction parameters. The binodal curves and tie-lines data for the ternary systems (Water +Ethanol + 1-Octanol), (Water + ...

Anticancer drugs bind with DNA nucleobase pairs (AT and GC) through different binding modes such as intercalation, groove binding, covalent binding etc. Quantum mechanical DFT method is quite useful for computing the ...

Fick diffusion coefficients are calculated by means of molecular simulation for liquid mixtures containing acetone, methanol and chloroform at 1 atm and 298 K for different compositions. For this means, Maxwell-Stefan (MS) ...

Two V/W-HMS (hexagonal mesoporous silica) nanostructures were synthesized with various vanadium and tungsten loadings. And their catalytic activities were investigated in oxidative desulphurization of dibenzothiophene (DBT) ...

In the present research, the interaction of 3,4-methylenedioxy-N methylamphetamine (MDMA) drug with the pristine, Si, and Al-doped B12N12 nanocage, is investigated systematically using the density functional theory (DFT) ...

The viscosities of binary mixtures of 1,4-butanediol with o-cresol, m-cresol and p-cresol have been determined at 303.15, 308.15, 313.15 and 318.15 K over the entire mole fraction range. The deviation in viscosity,, and ...

This research is a comparative study of the surface chemistry and adsorptive characteristics of titanium dioxide nanoparticles on activated carbon (Ac/TiO2) and chitosan loaded on activated carbon (Ac/TiO2/Ch). For the ...

Due to biodegradability and lower side-effects many sugar esters (SEs) have profound interest, and application in medicinal chemistry. In this respect, methyl 6-O-pentanoyl-α-D-galactopyranoside, obtained from methyl ...

In this contribution, density functional theory-based calculations have been carried out to assess the electronic, photocatalytic and optical properties of Ce1-xTixO2 system. Ti incorporation leads to a decrease of Ce 4f ...