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

  • ID: 2179844
  • Book
  • 472 Pages
  • John Wiley and Sons Ltd
1 of 4
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.
Note: Product cover images may vary from those shown
2 of 4
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)
Note: Product cover images may vary from those shown
3 of 4

Loading
LOADING...

4 of 4
Rutger A. van Santen
Philippe Sautet
Note: Product cover images may vary from those shown
5 of 4
Note: Product cover images may vary from those shown
Adroll
adroll