This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field
This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications. • Provides d
This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to cal
During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local ized states in solids. Various
As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved i
