E-Book Overview
Content: Chapter 1 From Hartree–Fock to Electron Correlation: Application to Magnetic Systems (pages 1–21): Vincent Robert, Mikael Kepenekian, Jean?Baptiste Rota, Marie?Laure Bonnet and Boris Le GuennicChapter 2 Basic Aspects of Density Functional Theory (pages 23–32): Evert Jan Baerends, Dr. Philippe Sautet and Prof. Dr. Rutger van SantenChapter 3 TDDFT for Excited States (pages 33–59): Mark E. CasidaChapter 4 Periodic Systems, Plane Waves, the PAW Method, and Hybrid Functionals (pages 61–76): Martijn MarsmanChapter 5 Periodic Linear Combination of Atomic Orbitals and Order?N Methods (pages 77–92): Emilio ArtachoChapter 6 Ab Initio Molecular Dynamics (pages 93–120): Marcella IannuzziChapter 7 Molecular Simulation Techniques Using Classical Force Fields (pages 121–149): Thijs J. H. Vlugt, Kourosh Malek and Berend SmitChapter 8 Coarse?Grained Molecular Dynamics (pages 151–166): Albert Jan MarkvoortChapter 9 Reactive Force Fields: Concepts of ReaxFF (pages 167–181): Adri van DuinChapter 10 Kinetic Monte Carlo (pages 183–197): Tonek JansenChapter 11 Theory of Elastic and Inelastic Electron Tunneling (pages 199–219): Marie?Laure Bocquet, Herve Lesnard, Serge Monturet and Nicolas LorenteChapter 12 X?Ray Spectroscopy Calculations within Kohn–Sham DFT: Theory and Applications (pages 221–264): Mikael Leetmaa, Mathias Ljungberg, Anders Nilsson and Lars Gunnar Moody PetterssonChapter 13 Basics of Crystallography (pages 265–294): Klaus HermannChapter 14 Adsorption and Diffusion in Porous Systems (pages 295–320): Kourosh Malek, Thijs J. H. Vlugt and Berend SmitChapter 15 Transport Processes in Polymer Electrolyte Fuel Cells: Insights from Multiscale Molecular Simulations (pages 321–339): Kourosh MalekChapter 16 Application of the DFT Method to the Study of Intramolecular Palladium Shifts in Aryl and Polyaryl Complexes (pages 341–357): Alain Dedieu and Antonio J. MotaChapter 17 Combining Electronic Structure Calculations and Spectroscopy to Unravel the Structure of Grafted Organometallic Complexes (pages 359–374): Raphael Wischert, Christophe Coperet, Francoise Delbecq and Dr. Philippe SautetChapter 18 Physical and Chemical Properties of Oxygen at Vanadium and Molybdenum Oxide Surfaces: Theoretical Case Studies (pages 375–415): Klaus HermannChapter 19 Modeling Catalytic Reactivity in Heterogeneous Catalysis (pages 417–439): Prof. Dr. Rutger A. van SantenChapter 20 Conclusion: Challenges to Computational Catalysis (pages 441–446): Prof. Dr. Rutger A. van Santen and Dr. Philippe Sautet
E-Book Content
Computational Methods in Catalysis and Materials Science Edited by Rutger A. van Santen and Philippe Sautet Further Reading Jensen, F. Introduction to Computational Chemistry 2007 ISBN: 978-0-470-01186-7 Ertl, G., Kn¨ozinger, H., Schuth, ¨ F., Weitkamp, J. (Eds.) Handbook of Heterogeneous Catalysis Second, Completely Revised and Enlarged Edition 8 Volumes 2008 ISBN: 978-3-527-31241-2 Dronskowski, R Computational Chemistry of Solid State Materials A Guide for Materials Scientists, Chemists, Physicists and others 2006 ISBN: 978-3-527-31410-2 Morokuma, K., Musaev, D. Computational Modeling for Homogeneous and Enzymatic Catalysis A Knowledge-Base for Designing Efficient Catalysts Van Santen, R. A., Neurock, M. Molecular Heterogeneous Catalysis A Conceptual and Computational Approach 2006 ISBN: 978-3-527-29662-0 2008 ISBN: 978-3-527-31843-8 Computational Methods in Catalysis and Materials Science Edited by Rutger A. van Santen and Philippe Sautet The Editors Prof. Dr. Rutger A. van Santen Schuit Institute of Catalysis Eindhoven University of Technology Den Dolech 2 5612 AZ Eindhoven The Netherlands All books published by Wiley-VCH are carefully