Learn More
Genetic algorithms (GA) were used to solve one of the multidimensional problems in computational chemistry, the optimization of force field parameters. The correlation between the composition of the GA, its parameters (p(c), p(m)) and the quality of the results were investigated. The composition was studied for all combinations of a Simple GA/Steady State(More)
Oxidation of substituted alkenes by permanganate follows a (3 + 2) cycloaddition mechanism. DFT calculations (Becke3LYP/6-31G(d)) strongly favor the (3 + 2) pathway against a (2 + 2) pathway that proceeds through a metallaoxetane. The difference in free activation energy between the two pathways is around 40 to 45 kcal/mol for the nine compounds covered.(More)
  • 1