Computational methods in catalysis and materials science

著者

書誌事項

Computational methods in catalysis and materials science

edited by Rutger A. van Santen and Philippe Sautet

Wiley-VCH, c2009

タイトル別名

Computational methods in catalysis and materials science : an introduction for scientists and engineers

大学図書館所蔵 件 / 全9件

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注記

Includes bibliographical references and index

内容説明・目次

内容説明

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.

目次

  • METHODOLOGY DFT-Periodic Functional Theory Car-Parinello Dynamics Hartee-Fock Correlations Multiscale Coarse Graining Approaches in Molecular Dynamics Molecular Dynamics, Diffusion Reactive Force Fields Equilibrium Monte Carlo Methods, Zeolites Kinetic Monte Carlo CATALYSIS AND MATERIALS SCIENCE APPLICATIONS NMR Methods XAS Spectroscopy Applied to Oxides XAS Spectroscopy Applied to Surfaces Vibrational Spectroscopy
  • Application Zeolites Surface Catalytic Reactivity, Metals Surface Catalytic Reactivity, Zeolites Scanning tunneling microscopy and spectroscopy simulations reaching chemical sensitivity Excited States (DFT)

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