The prediction of catalytic reactivity // The ICTAC-14 is part of a biannual series of conferences that focuses on Theoretical Aspects of Heterogeneous Catalysis. This conference is an important platform to discuss the state of the art and progress in the field of computational catalysis.
With the current advances in computational capabilities, it has now become possible to realistically model the relation between the structure/composition of the active site of the catalyst and catalytic performance. For this reason the use of computational techniques has become indispensable to study mechanistic aspects of heterogeneous catalysis. Computational studies have provided a large amount of new data which are of great interest to the science and use of molecular heterogeneous catalysis.