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Originally published: 2009.
"This book contains a collection of chapters based on lectures presented at the IDECAT graduate summer school 'Computational methods and applications in catalysis and materials science' held September 2007 at the island Porquerolles in France."
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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Computational Methods in Catalysis and Materials Science. ISBN 9783527802661. Published by Wiley-VCH in 2015. Publication and catalogue information, links to buy online and reader comments.