ABSTRACT
Modeling techniques have been used for many years in investigations of structures, properties, and reactivities of microporous materials (1). Early work focused on modeling of crystal structures (2), but applications quickly developed in the fields of sorption (see Chapter 9 in this volume) and diffusion (see Chapter 10). In recent years, extensive use has been made of high-level quantum mechanical methods in the study of reaction mechanisms in zeolites (see Chapter 15).
