Computational methods in catalysis and materials science: an introduction for scientists and engineers

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. INDICE: 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)

• ISBN: 978-3-527-32032-5
• Editorial: Wiley-VCH
• Encuadernacion: Cartoné
• Páginas: 472
• Fecha Publicación: 28/01/2009
• Nº Volúmenes: 1
• Idioma: Inglés