Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that t

There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the l

With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental mole

The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in t