Catalysis has revolutionized the chemical industry as catalysts are used in the production of most chemicals, resulting in a multi-billion euro business. This advanced textbook is a must-have for all Master and PhD students in the field as it adopts a unique interdisciplinary approach to the topic o[...]

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.[...]