In this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational IR spectra of the tautomers were   investigated at HF and B3LYP level using the AB initio ...

Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One ...

The mono-metallic and bi-metallic catalysts have been prepared by impregnating with solutions containing a compound of H2PtCl6,WO3 and 1ml HCl (0.1 mol). It should be noted that the catalysts' ...

The Potential Energy Surface PES of (H2)2 dimer has been investigated, using five simple rigid rotor models. These models are called: head to head, symmetric side to side, L , steplike and T model. ...

We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular ...

Using Hartree–Fock (HF) and ِِDensity Functional Theory (DFT) calculations the thermodynamic properties such as thermal energy , , thermal enthalpy , , thermal entropy , , thermal Gibbs free energy , , heat capacity ...