Markus Busold

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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)
FFGenerAtor 2.0 is a tool to customize the MM3 force field. It consists of two main programs, one that determines the missing parameters in the chosen structures and one that optimizes the parameter set using a genetic algorithm. The C++ program was developed on a LINUX system; all necessary software is available free of charge. The best parameter set is(More)
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