Computational chemistry of zeolite catalysis

This chapter presents an introductory overview of the basic concepts, power, capabilities, and limitations of modern quantum-chemical techniques for studying reactivity and chemical properties of zeolites. The subjects discussed here will include the methodological aspects of computational chemistry crucial for modeling extended chemical systems as well as recent relevant examples of application of computational methodologies for developing new concepts of zeolite reactivity. Emphasis will be made on the use of computational approaches for unraveling molecular-level phenomena underlying catalytic properties of zeolites