Computer simulation of structural aspects of enantioselective heterogeneous catalysis and the prospects for direct calculation of selectivity

We review simulation work on the structure of enantioselective heterogeneous catalysts and the ability of this work to qualitatively rationalize the sense of the selectivity observed. Kinetic models are then presented to show how the quantitative enantioselectivity depends on energetic differences in the reaction pathways for the two enantiomers during adsorption and surface reaction. In the light of these calculations, the reliability of direct calculation of ee is discussed.