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

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.

Nyckelord: methodology; carparinello; correlations; graining; dftperiodic; approaches; harteefock; molecular; functional; dynamics; theory; coarse; multiscale; diffusion; equilibrium monte; methods; fields; reactive; carlo; force; applied; kinetic monte, General & Introductory Chemical Engineering, Thin Films, Surfaces & Interfaces, General & Introductory Chemical Engineering, Thin Films, Surfaces & Interfaces