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

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

Editor(s): Rutger A. van Santen, Philippe Sautet

Published Online: 24 JUN 2009

Print ISBN: 9783527320325

Online ISBN: 9783527625482

DOI: 10.1002/9783527625482

About this Book

This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.

Table of contents

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  1. Part I: Electronic Structure Calculations

    1. Chapter 1

      From Hartree–Fock to Electron Correlation: Application to Magnetic Systems (pages 1–21)

      Vincent Robert, Mikaël Képénékian, Jean-Baptiste Rota, Marie-Laure Bonnet and Boris Le Guennic

    2. Chapter 2

      Basic Aspects of Density Functional Theory (pages 23–32)

      Evert Jan Baerends, Dr. Philippe Sautet and Prof. Dr. Rutger van Santen

  2. Part II: Force Fields, Classical Dynamics and Statistical Methods

  3. Part III: Properties

    1. Chapter 11

      Theory of Elastic and Inelastic Electron Tunneling (pages 199–219)

      Marie-Laure Bocquet, Hervé Lesnard, Serge Monturet and Nicolás Lorente

  4. Part IV: Catalytic Applications

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