Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers
Coordonnateurs : van Santen Rutger A., Sautet Philippe
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)
Philippe Sautet was born in 1961, has studied at Ecole Polytechnique in Paris and defended his doctorate in Theoretical Chemistry at Orsay University (Paris XI) in 1989. He then entered CNRS at the Institute of Research on Catalysis in Lyon, where he set up developed and led a group devoted to the applications of theoretical chemistry to heterogeneous catalysis. He is now Director of research at CNRS, and director of the Laboratory of Chemistry at the Ecole Normale Supérieure of Lyon and at CNRS. He has published over 150 scientific papers.
Date de parution : 03-2009
Ouvrage de 472 p.
17.8x24.6 cm
Thème de Computational Methods in Catalysis and Materials Science :
Mots-clés :
methodology; carparinello; correlations; graining; dftperiodic; approaches; harteefock; molecular; functional; dynamics; theory; coarse; multiscale; diffusion; equilibrium monte; methods; fields; reactive; carlo; force; applied; kinetic monte