Note: Intro -- Table of Contents -- Series -- Title -- Copyright -- Preface -- List of Contributors -- Part I: Electronic Structure Calculations -- 1: From Hartree-Fock to Electron Correlation: Application to Magnetic Systems -- 1.1 Introduction -- 1.2 Methodological Aspects of the Electronic Problem -- 1.3 Correlation at Work -- 1.4 Discussion and Concluding Remarks -- References -- 2: Basic Aspects of Density Functional Theory -- 2.1 Introduction -- 2.2 The Exchange-Correlation Potential -- 2.3 Physical Interpretation of Kohn-Sham Orbital Energies -- References -- 3: TDDFT for Excited States -- 3.1 Introduction -- 3.2 Formalism -- 3.3 Technology -- 3.4 Example: Oxirane -- 3.5 The Future -- References -- 4: Periodic Systems, Plane Waves, the PAW Method, and Hybrid Functionals -- 4.1 Periodic Systems -- 4.2 Plane Waves, Pseudopotentials, and the PAW Method -- 4.3 Hybrid Functionals -- References -- 5: Periodic Linear Combination of Atomic Orbitals and Order-N Methods -- 5.1 Introduction -- 5.2 LCAO and Extended Systems -- 5.3 Linear-Scaling DFT -- 5.4 Linear-Scaling Solving of the Eigenvalue Problem -- 5.5 Conclusions and Outlook -- References -- 6: Ab Initio Molecular Dynamics -- 6.1 Introduction -- 6.2 Born-Oppenheimer Molecular Dynamics -- 6.3 Car-Parrinello Molecular Dynamics -- 6.4 Error Estimate in CP-MD -- 6.5 Conclusions -- References -- Part II: Force Fields, Classical Dynamics and Statistical Methods -- 7: Molecular Simulation Techniques Using Classical Force Fields -- 7.1 Introduction -- 7.2 Molecular Dynamics -- 7.3 Rare Events -- 7.4 Monte Carlo -- References -- 8: Coarse-Grained Molecular Dynamics -- 8.1 Introduction -- 8.2 The Coarse-Graining Approach -- 8.3 Methods to Obtain Effective Coarse-Grained Interactions -- 8.4 Application of Coarse Graining to Lipid Membranes -- 8.5 Conclusion -- References. , 9: Reactive Force Fields: Concepts of ReaxFF -- 9.1 Introduction -- 9.2 Force Field Methods -- 9.3 Making a Force Field Reactive -- 9.4 Transferability, Training, and Applications of ReaxFF -- References -- 10: Kinetic Monte Carlo -- 10.1 Introduction -- 10.2 The Lattice-Gas Model and the Master Equation -- 10.3 Kinetic Monte Carlo Algorithms -- 10.4 An Example: Oscillations in the CO Oxidation on Pt Surfaces -- 10.5 New Developments -- References -- Part III: Properties -- 11: Theory of Elastic and Inelastic Electron Tunneling -- 11.1 Introduction -- 11.2 Simulations of Constant Current STM Images -- 11.3 Example of Constant Current STM Simulation: Acetylene on Cu(100) -- 11.4 Extension of the Tersoff-Hamman Theory to IETS-STM -- 11.5 Applications of the IETS Theory to Realistic Systems -- 11.6 Conclusions -- References -- 12: X-Ray Spectroscopy Calculations Within Kohn-Sham DFT: Theory and Applications -- 12.1 Introduction -- 12.2 Excited States in Kohn-Sham DFT -- 12.3 X-Ray Absorption Spectroscopy (XAS) -- 12.4 Practical Excited State Calculations -- 12.5 Slater Transition-State Method -- 12.6 Transition Potential Approach -- 12.7 Applications of XAS Calculations -- 12.8 X-Ray Emission Spectroscopy -- 12.9 Summary and Outlook -- References -- 13: Basics of Crystallography -- 13.1 Single Crystals and Bulk Lattices -- 13.2 Netplanes, Miller Indices -- 13.3 deal Single Crystal Surfaces -- 13.4 Real Crystal Surfaces, Relaxation, Reconstruction, Adsorbates -- References -- 14: Adsorption and Diffusion in Porous Systems -- 14.1 Introduction -- 14.2 Transport in Protein Crystals: Insights from Molecular Simulations -- 14.3 Adsorption of Hydrocarbons in Zeolites -- 14.4 Simulating Loading Dependence of the Diffusion in Zeolites Using Rare-Events Simulations. , 14.5 Simulation of Diffusion and Reaction in Functionalized, Amorphous Nanoporous Catalysts, and Membranes -- References -- 15: Transport Processes in Polymer Electrolyte Fuel Cells: Insights from Multiscale Molecular Simulations -- 15.1 Introduction -- 15.2 Relevant Approaches in Materials Modeling -- 15.3 Proton Transport in PEMs -- 15.4 Water Transport in Hydrated Nafion Membrane -- 15.5 Atomistic MD Simulations of CL -- 15.6 Self-Organization in PEMs and CLs at the Mesocopic Scale -- 15.7 Concluding Remarks -- References -- Part IV: Catalytic Applications -- 16: Application of the DFT Method to the Study of Intramolecular Palladium Shifts in Aryl and Polyaryl Complexes -- 16.1 Introduction -- 16.2 Computational Details -- 16.3 Results -- 16.4 Discussion -- References -- 17: Combining Electronic Structure Calculations and Spectroscopy to Unravel the Structure of Grafted Organometallic Complexes -- 17.1 Introduction -- 17.2 Methods -- 17.3 Modeling γ-Alumina -- 17.4 Understanding the Structure of Surface Species Resulting from Grafting of Molecular Organometallic Complexes on γ-Alumina -- 17.5 Conclusion -- References -- 18: Physical and Chemical Properties of Oxygen at Vanadium and Molybdenum Oxide Surfaces: Theoretical Case Studies -- 18.1 Introduction -- 18.2 Vanadium Oxide -- 18.3 Molybdenum Oxide -- References -- 19: Modeling Catalytic Reactivity in Heterogeneous Catalysis -- 19.1 General Concepts -- 19.2 Linear Activation Energy-Reaction Energy Relationships -- 19.3 Micro-kinetic Expressions -- Derivation of Volcano Curve -- 19.4 Compensation Effect -- 19.5 Hydrocarbon Conversion Catalyzed by Zeolites -- 19.6 Structure Sensitive and Non-sensitive Reactions -- 19.7 Summary -- References -- 20: Conclusion: Challenges to Computational Catalysis -- 20.1 Introduction -- 20.2 The Simulation of Catalytic Reactivity. , 20.3 The Structure of the Catalytic Complex or Surface -- 20.4 Catalyst Synthesis -- 20.5 Grand Challenges and New Developments -- Subject Index -- End User License Agreement.

Note: Intro -- Molecular Heterogeneous Catalysis -- CONTENTS -- Preface -- 1 Introduction -- 1.1 Importance of Catalysis -- 1.1.1 Additional Suggested Textbooks on Heterogeneous Catalysis -- 1.2 Molecular Description of Heterogeneous Catalysis -- 1.3 Outline of the Book -- 1.4 Theoretical and Simulation Methods -- 2 Principles of Molecular Heterogeneous Catalysis -- 2.1 General Introduction -- 2.1.1 The Catalytic Cycle -- 2.1.1.1 The Sabatier Principle -- 2.1.1.2 Reaction Cycles -- Intermediate Reagents -- 2.2 Physical Chemistry of Intrinsic Reaction Rates -- 2.2.1 Introduction -- 2.2.2 The Transition-State Theory Definition of the Reaction Rate Constant -- Loose and Tight Transition States -- 2.2.3 The Brønsted-Evans-Polanyi Reaction Rate Expression Relations -- 2.3 The Reactive Surface-Adsorbate Complex and the Influence of the Reaction Environment -- 2.3.1 Introduction -- 2.3.2 The Material- and Pressure-Gap Problem in Heterogeneous Catalysis -- 2.3.3 Ensemble Effects and Defect Sites -- 2.3.4 Cluster Size Effects and Metal-Support Interaction -- 2.3.4.1 Metal-Support Effects and Promotion -- Relation to Catalyst Synthesis -- 2.3.4.2 Cluster Size Dependence -- 2.3.4.3 Gold Catalysts -- an Example of Coordination, Particle Size and Support Effects -- 2.3.4.4 Structural Effects -- 2.3.4.5 Quantum Size Effects -- 2.3.4.6 Support Effects -- 2.3.4.7 Elucidating Mechanisms and the Nature of Active Sites -- 2.3.4.8 Electron Transfer Effects -- 2.3.4.9 Neutral Au Clusters -- 2.3.4.10 Negatively Charged Au clusters -- 2.3.4.11 Positively Charged Au Clusters -- 2.3.5 Cooperativity -- 2.3.6 Surface Moderation by Coadsorption of Organic Molecules -- 2.3.7 Stereochemistry of Homogeneous Catalysts. Anti-Lock and Key Concept -- 2.4 Surface Kinematics -- 2.4.1 Surface Reconstruction -- 2.4.2 Transient Reaction Intermediates in Oxidation Catalysis -- 2.5 Summary. , Concepts in Catalysis -- 3 The Reactivity of Transition-Metal Surfaces -- 3.1 General Introduction -- 3.2 Quantum Chemistry of the Chemical Bond in Molecules -- 3.3 Chemical Bonding to Transition-Metal Surfaces -- 3.3.1 Bonding in Transition-Metal Complexes -- 3.4 Chemisorption of Atoms: Periodic Trends -- 3.5 Elementary Quantum Chemistry of the Surface Chemical Bond -- 3.5.1 Molecular Orbital View of Chemisorption. A Summary -- 3.6 Elementary Reaction Steps on Transition-Metal Surfaces. Trends with Position of a Metal in the Periodic Table -- 3.6.1 General Considerations -- 3.6.2 Activation of CO and Other Diatomics -- 3.6.3 Association Reactions -- Carbon-Carbon Bond Formation -- 3.7 Organometallic Chemistry of the Hydroformulation Reaction -- 3.8 Activation of CH(4), NH(3) and H(2)O -- 3.9 Carbon-Carbon Bond Cleavage and Formation Reactions, a Comparison with CO Oxidation -- 3.10 Lateral Interactions -- 3.10.1 Introduction -- 3.10.2 Lateral Interaction Models -- 3.10.3 Hydrogenation of Ethylene -- the Importance of Lateral Interactions -- 3.10.4 Lateral Interactions -- the Simulation of Overall Surface Reaction Rates -- 3.11 Addendum -- Hybridization -- 4 Shape Selective-Microporous Catalysts, the Zeolites -- 4.1 Zeolite Catalysis, an Introduction -- 4.1.1 Zeolite Structural Features -- 4.2 Activation of Reactant Molecules -- 4.2.1 Proton-Activated Reactivity -- 4.2.2 Transition-State Selectivity. Alkylation of Toluene by Methanol Catalyzed by Mordenite -- 4.2.3 Lewis Acid Catalysis -- 4.2.3.1 Lewis Acidity in Zeolites -- Cations Compared with Oxy-Cations -- 4.3 Redox Catalysis -- 4.3.1 Selective Oxidation of Alkanes Using the Reducible M(x)Al(1-x)PO(4) Zeolitic Polymorphs -- 4.3.2 Photo Catalytic Oxidation -- 4.3.3 The N(2)O Decomposition Reaction -- Self-Organization in Zeolite Catalysis -- 4.3.4 Oxidation of Benzene by N(2)O, the Panov Reaction. , 4.4 The Zeolite Catalytic Cycle. Adsorption and Catalysis in Zeolites -- the Principle of Least Optimum Fit -- 4.5 Adsorption Equilibria and Catalytic Selectivity -- 4.6 Diffusion in Zeolites -- 5 Catalysis by Oxides and Sulfides -- 5.1 General Introduction -- 5.2 Elementary Theory of Reactivity and Stability of Ionic Surfaces -- 5.3 The Contribution of Covalency to the Ionic Surface Chemical Bond -- 5.3.1 CO Oxidation by RuO(2) -- 5.3.2 Atomic Orbital Hybridization at Surfaces -- Hydration Energies -- 5.4 Medium Effects on Brønsted Acidity -- 5.5 Acidity of Heteropolyacids -- 5.6 Oxidation Catalysis -- 5.6.1 Introduction -- 5.6.2 Lessons Learned from Surface Science -- 5.6.3 Redox Considerations -- 5.6.4 Bifunctional Systems -- 5.6.5 Butane Oxidation to Maleic Anhydride -- 5.6.6 Methanol Oxidation -- 5.6.7 Isobutyric Acid Oxidative Dehydrogenation -- 5.6.8 Oxidative Dehydrogenation of Propane -- 5.6.9 Chemical Reactivity of Reducible Oxides -- 5.6.10 Selective Catalytic Reduction of NO with NH(3) -- 5.6.11 Oxidation by Non-Reducible Oxides -- 5.7 Heterogeneous Sulfide Catalysts -- 5.7.1 Introduction -- 5.7.2 The Sulfide Surface -- 5.7.3 Promoted Sulfide Catalysts -- 5.8 Summary -- 6 Mechanisms for Aqueous Phase Heterogeneous Catalysis and Electrocatalysis. A Comparison with Heterogeneous Catalytic Reactions -- 6.1 General Introduction -- 6.2 The Chemistry of Water on Transition-Metal Surfaces -- 6.2.1 Reactions in Solutions -- 6.2.2 The Adsorption of Water on Metal Surfaces -- 6.2.3 Influence of Potential -- 6.2.4 Electrochemical Activation of Water -- 6.3 The Synthesis of Vinyl Acetate via the Acetoxylation of Ethylene -- 6.3.1 Homogeneous Catalyzed Vinyl Acetate Synthesis -- 6.3.2 Elementary Reaction Steps of Vinyl Acetate in the Liquid Phase -- 6.3.3 VAM Synthesis: Homogeneous or Heterogeneous? -- 6.4 Low-Temperature Ammonia Oxidation. , 6.4.1 Ammonia Oxidation with Pt(2+) Ion-Exchanged Zeolite Catalysts -- Catalysis Through Coordination Chemistry -- 6.4.2 Electrocatalytic NH(3) Oxidation -- 6.5 Electrochemical NO Reducton -- 6.6 Electrocatalytic Oxidation of CO -- 6.7 Summary -- Addendum: The Tafel Slope and Reaction Mechanism in Electrocatalysis -- 7 Mechanisms in Biocatalysis -- Relationship with Chemocatalysis -- 7.1 General Introduction -- 7.2 The Mechanism of Enzyme Action -- the Induced Fit Model -- 7.3 ATP-Synthase Mechanism -- a Rotating Carousel with Multiple Catalytic Sites -- 7.4 Carbonic Anhydrase -- 7.5 Biomimicking of Enzyme Catalysis -- 7.6 Bio-Electrocatalytic and Chemocatalytic Reduction Reactions -- 7.6.1 Oxidation Catalysis -- 7.7 Reduction Catalysis -- 7.8 Enzyme Mechanistic Action Summarized -- 8 Self Organization and Self Assembly of Catalytic Systems -- 8.1 General Introduction -- 8.2 Self Repair in Chemocatalysis -- 8.3 Synchronization of Reaction Centers -- 8.4 The Physical Chemistry of Self Organization -- 8.5 Size Dependence and Cooperative Behavior -- 8.6 Immunoresponse and Evolutionary Catalysis -- 8.7 Inorganic Self Assembly Processes -- Zeolite Synthesis -- 8.7.1 General Aspects -- 8.7.2 Mechanism of Zeolite Synthesis -- 8.8 Evolutionary Computational Methods -- 8.9 Summary -- 9 Heterogeneous Catalysis and the Origin of Life, Biomineralization -- 9.1 General Introduction -- 9.2 The Origin of Chirality -- 9.3 Artificial Catalytic Chemistry -- 9.3.1 Graded Autocatalysis Replication Domain Model -- 9.4 Control Parameters and the Emergence of Artificial Life -- 9.4.1 The Logistic Map -- 9.4.2 Life at the Edge of Chaos -- 9.5 Different Levels of Self Organization in Catalysis -- a Summary -- 9.6 Biomineralization, the Synthesis of Mesoporous Silicas -- 9.6.1 Biomimetic Approaches for Amorphous Silica Synthesis. , 9.6.2 Micro-Emulsion Mediated Silica Formatiom -- 9.7 Aging of Silica Gels -- 9.7.1 Silica Gel Synthesis -- 9.7.2 Fractals -- 9.7.3 Simulation of Aggregation Processes -- 9.8 Expressions for Aging of Fractal Systems -- 9.9 In Conclusion -- Self Organization and Self Assembly -- 10 Postscript -- Appendices: Computational Methods -- Introduction -- A: ELECTRONIC STRUCTURE METHODS -- B: ATOMIC/MOLECULAR SIMULATION -- C: SIMULATING KINETICS -- Index.