|  | van Santen, Rutger A. / Sautet, Philippe (eds.)
Computational Methods in Catalysis and Materials Science
An Introduction for Scientists and Engineers
 1. Edition - January 2009
99.- Euro
2009. XVIII, 454 Pages, Hardcover
190 Fig. (41 Colored Fig.), 23 Tab.
- Practical Approach Book -
ISBN-10: 3-527-32032-6
ISBN-13: 978-3-527-32032-5 - Wiley-VCH, Weinheim
Content
Sample Chapter
Short description
Edited and authored by internationally recognized scientists, this practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with their relevant applications and examples.
From the contents
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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