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[×ÊÔ´] ¡¾×ÊÔ´¡¿·Ö×Óɸ/¶àÏà´ß»¯ÈëÃźÃÊéTheoretical Aspects of Heterogeneous Catalysis PD

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TABLE OF CONTENTS

Preface
Theoretical Study of Reactions Catalyzed by Acidic ZeoliteX. Rozanska, R.A. van Santen and F. Hutschka

Quantum Chemical Modeling the Location of ExtraframeworkMetal Cations in Zeolites
G.N. Vayssilov
Chemical Reactions of Alkanes Catalyzed by Zeolites
E.A. Furtado and M.A. Chaer Nascimento
Ab Initio Simulations of Zeolites Reactivity
J.G. Ángy¨¢n, D. Parsons and Y. Jeanvoine
Modelling of Oxide-Supported Metals
M.Alfredsson, S.T. Bromley and C.R.A. Catlow
Elementary Steps of Catalytic Processes on Metallic and
Bimetallic Surfaces
F. Illas, C. Sousa, J.R.B. Gomes, A. Clotet and J.M. Ricart
Role of Point Deffects in the Catalytic Activation of Pd Atoms
Supported on the MgO Surface

G. Pacchioni, L. Giordano, A.M. Ferrari, S. Abbet and U. Heiz
The Valency Effect on Reaction Pathways in Heterogeneous
Catalysis : Insight from Density Functional Theory Calculations

A. Michaelaides and P. Hu
The Adsorption of Acetylene and Ethylene on Transition
Metal Surfaces
C.G.P.M. Bernardo and J.A.N.F. Gomes
Theoretical Approaches of the Reactivity at MgO (100) and
TiO2(110) Surfaces
C. Minot

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