Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers

Description

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