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在材料科学及催化方面的计算方法：给科学家和工程师的介绍（英文版）
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Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers Author(s): Rutger A. van Santen and Philippe Sautet Publisher: Wiley Year:2009 Language: English Pages: 459 作者简介 Rutger Anthony van Santen gained his doctorate in theoretical chemistry in 1971 from the University of Leiden, joining Shell Amsterdam as a research chemist the following year. In 1988 he became Professor of Catalysis at the Eindhoven University of Technology, where he was promoted to scientific director in 1989. In 1991 he became director of the Netherlands Institute of Research in Catalysis, and in 2005 he was made Royal Netherlands Academy of Science and Arts Professor. He is a member of the Royal Dutch Academy of Arts and Sciences, Dutch Academy of Engineering and is a Knight in the order of the Dutch Lion. Professor van Santen has been active in many national and international catalysis research programs and organizations. He is the author or editor of 13 books, over 600 research papers and 22 patents, and has been awarded several national and international awards and visiting professorships. His main research interest is the molecular mechanistic understanding of catalytic reactions. Philippe Sautet was born in 1961, has studied at Ecole Polytechnique in Paris and defended his doctorate in Theoretical Chemistry at Orsay University (Paris XI) in 1989. He then entered CNRS at the Institute of Research on Catalysis in Lyon, where he set up developed and led a group devoted to the applications of theoretical chemistry to heterogeneous catalysis. He is now Director of research at CNRS, and director of the Laboratory of Chemistry at the Ecole Normale Supérieure of Lyon and at CNRS. He has published over 150 scientific papers. 目录 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 Guennic Chapter 2 Basic Aspects of Density Functional Theory (pages 23–32): Evert Jan Baerends, Dr. Philippe Sautet and Prof. Dr. Rutger van Santen Chapter 3 TDDFT for Excited States (pages 33–59): Mark E. Casida Chapter 4 Periodic Systems, Plane Waves, the PAW Method, and Hybrid Functionals (pages 61–76): Martijn Marsman Chapter 5 Periodic Linear Combination of Atomic Orbitals and Order?N Methods (pages 77–92): Emilio Artacho Chapter 6 Ab Initio Molecular Dynamics (pages 93–120): Marcella Iannuzzi Chapter 7 Molecular Simulation Techniques Using Classical Force Fields (pages 121–149): Thijs J. H. Vlugt, Kourosh Malek and Berend Smit Chapter 8 Coarse?Grained Molecular Dynamics (pages 151–166): Albert Jan Markvoort Chapter 9 Reactive Force Fields: Concepts of ReaxFF (pages 167–181): Adri van Duin Chapter 10 Kinetic Monte Carlo (pages 183–197): Tonek Jansen Chapter 11 Theory of Elastic and Inelastic Electron Tunneling (pages 199–219): Marie?Laure Bocquet, Herve Lesnard, Serge Monturet and Nicolas Lorente Chapter 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 Pettersson Chapter 13 Basics of Crystallography (pages 265–294): Klaus Hermann Chapter 14 Adsorption and Diffusion in Porous Systems (pages 295–320): Kourosh Malek, Thijs J. H. Vlugt and Berend Smit Chapter 15 Transport Processes in Polymer Electrolyte Fuel Cells: Insights from Multiscale Molecular Simulations (pages 321–339): Kourosh Malek Chapter 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. Mota Chapter 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 Sautet Chapter 18 Physical and Chemical Properties of Oxygen at Vanadium and Molybdenum Oxide Surfaces: Theoretical Case Studies (pages 375–415): Klaus Hermann Chapter 19 Modeling Catalytic Reactivity in Heterogeneous Catalysis (pages 417–439): Prof. Dr. Rutger A. van Santen Chapter 20 Conclusion: Challenges to Computational Catalysis (pages 441–446): Prof. Dr. Rutger A. van Santen and Dr. Philippe Sautet |
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