Overcoming Frontiers of Chemical Reactions: Reactive Molecular Dynamics Simulations

Abstract

Since the birth of chemistry, philosophers, researchers, scientists have spent their efforts in explaining transformations, elucidating reactions and discovering new methods and compounds. Over the centuries, the techniques and methodologies have evolved, so more and more explanations and findings were published. Besides the growth of scientific methodology, technology experienced an exponential evolution in the past decades. Computer simulations can now be used as a useful, trustful and fast tool to discover new reactions, processes and substances, then accelerating the development of chemistry.