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 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 ...

Anti-leukemia screening of previously prepared isothiouronium and quaternary salts was performed, and some salts exhibited promising activity as anticancer agents. Quantum chemical calculations were utilized to explore the electronic structure and stability of these compounds. Computational studies have been carried out at the PM3 semiempirical molecular orbitals level, to establish the HOMO-LU...

An empirical potential energy surface has been developed for the Ne·OH/D complexes from the experimentally observed vibrational and rotational energy levels with ab initio calculations being used for initial esti-

air conditioning refrigerant r134a has value of global warming potential (gwp) 1300, which is much higher than mac directive (gwp below 150) passed in july 2006. this prompted a search for alternative refrigerant with gwp value less than 150. r1234yf is a new refrigerant which has lower gwp value of 4. effect of blower speed has been compared and flammability issue of r1234yf has been addressed...

using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considere...