An overview of recent scientific progress in the Catalysis and Sorption project

The Catalysis and Sorption Project was founded in 1991 to develop modeling tools for studying the structures and properties of heterogeneous catalysts and sorbents. The computational technologies being advanced range from tools for catalyst characterization, model development and visualization, through physical simulations methods, to the extension and use of quantum chemistry techniques. This overview highlights recent progress in the selected application areas of catalyst structure determinations, prediction of particle morphologies, study of hydrothermal crystallization phenomena, and analyses at an ab initio level of point defects in ionic solids.