Theoretical Study of Reactions Catalyzed by Acidic Zeolite. - Quantum Chemical Modeling the Location of Extraframework Metal Cations in Zeolites. - Chemical Reactions of Alkanes Catalysed by Zeolites. - Ab Initio Simulations of Zeolite Reactivity. - Modelling of Oxide-Supported Metals. - Elementary Steps of Catalytic Processes on Metallic and Bimetallic Surfaces. - Role of Point Defects in the Catalytic Activation of Pd Atoms Supported on the MgO Surface. - The Valency Effect on Reaction Pathways in Heterogeneous Catalysis: Insight from Density Functional Theory Calculations. - The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces. - Theoretical Approaches of the Reactivity at MgO(100) and TiO2(110) Surfaces. Language: English