Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understan

The series Structure and Bonding publishes critical Reviews on Topics of Research concerned with chemical structure and bonding. The scope of the series spans t

This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with r

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular me

Clearly structured and written with advanced undergraduate, graduate and PhD students in mind, this English edition of a successful German textbook not only foc