Molecular Modelling of Structure Direction Phenomena

Organic structure-directing agents (OSDAs) are widely used in the synthesis of zeolitic materials. Molecular modelling methods are playing a key part in helping to establish the role of the OSDA in the synthesis process. Moreover, modelling is increasingly being used to design and screen new OSDAs for specific targets. This review aims to provide an overview of the methods used to investigate the relationship between OSDAs and their zeolitic products and to provide a series of examples to highlight the important contribution that modelling is making in this field.