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

by: van Santen, Rutger A.; Sautet, Philippe

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

by: van Santen, Rutger A.; Sautet, Philippe

ISBN 13:
9783527320325
ISBN 10:
3527320326
Edition: 1st
Format: Hardcover
Copyright: 03/02/2009
Publisher: Wiley-VCH

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Summary

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.

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)
Table of Contents provided by Publisher. All Rights Reserved.

Amazon no longer offers textbook rentals. We do!

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

9783527320325

3527320326

Summary

Author Biography

Table of Contents

Supplemental Materials

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