we present detailed theoretical studies of the h-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. in this study, an investigation on intermolecular interactions in x-nu (x = ch2, sih2,bh, alh, nh, ph, o and s) complexes is carried out using density functional theory. the calculations are conducted on b3lyp/6-311++‏‏g** level ...

the interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the monte carlo simulation. in this paper we present quantitative results of monte carlo calculations of potential energies of ...

The understanding of the intermolecular pair potential is important for determining the physical andchemical properties of the matter. The new data for noble gasses was calculated with Soft-CoreDouble Yukawa Potential (SCDY). We studied the effect of the Soft- Core potential on the phasebehavior with Hartree-Fock-Dispersion (HFD) Potential. This model had a steep repulsionexponential term and d...

Most reservoir fluids contain heavy paraffinic compounds that may precipitate as a solid or solid like material called wax if the fluid is cooled down. Wax precipitation is a phenomenon of considerable importance in oil industry. An increase in aggregation results in enhanced oil viscosity. This however causes significant negative effects on production, transportation and processing of crude oi...

The interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the Monte Carlo simulation. In this paper we present quantitative results of Monte Carlo calculations of potential energies of ...