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Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions,

Focusing on a breakthrough combination methodology, this handbook and ready reference is the first book to collect and present all facets of the important Car-P

The first coherent presentation of this rapidly growing field, covering methods and applications for graduate students and researchers.

Printed Edition of the Special Issue Published in Entropy

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Mo