Atomic surface tensions are parameterized for use with solvation models in which the electrostatic part of the calculation is based on the conductor-like screening model (COSMO) and the semiempirical molecular orbital methods AM1, PM3, and MNDO/d. The convergence of the calculated polarization free energies with respect to the numerical parameters of the electrostatic calculations is first exam...

matrix analysis of corrosion inhibition phenomena (macip), in which an inhibitor isconsidered as a point in a multi-dimensional virtual efficiency space, was performed on somepyridine derivatives. the needed molecular parameters such as homo and lumo energylevels, charge densities on hetero atom, dipole moment, heat of formation, and total energyvalues were obtained by means of semi-empirical q...

the doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. the am1, pm3, and pm6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. the enthalpy changes, gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...

Abstract In this study, we calculated the enthalpy (Δ H , kcal/mol), entropy (∆ S cal/K·mol) and free energy G kcal/mol) thermodynamic values of each molecule for forty-seven different solvent media according to semi-empirical quantum methods (PM7, PM6, PM6-DH2, RM1, PM3, AM1, MNDO) using MOPAC computer program. The theoretical pKa were by placing these in cycle. It was determined that triazole...

fullerene chemistry is nowadays a well-established field of both theoretical and experimental investigations‎. this study considers the symmetry of small fullerenes cage c24 and c28‎. ‎using pm3 program for c24 and c28 fullerenes, oh and td symmetry were confirmed, respectively‎. ‎ the mentioned algorithm to compute the automorphism group of these fullerenes with connectivity and geometry of th...