Theoretical chemistry of zeolite reactivity

Keywords:density function theory;van der Waals (dispersion) interactions;MP2:DFT hybrid method;molecular recognition;non-localized charge compensation Summary This chapter contains sections titled: * Introduction * Methodology * Activation of Hydrocarbons in Zeolites: The Role of Dispersion Interactions * Molecular-Level Understanding of Complex Catalytic Reactions: MTO Process * Molecular Recognition and Confinement-Driven Reactivity * Structural Properties of Zeolites: Framework Al Distribution and Structure and Charge compensation of Extra-framework Cations *Summary and Outlook * Reference