An Introduction to the Classical Reaction Force Field ReaxFF | Semin. GFMM

Chemical reactions play a pivotal role in numerous applications, ranging from catalysis to material design, necessitating an in-depth understanding of reaction mechanisms. The Reactive Force Field (ReaxFF) is a powerful computational tool that bridges the gap between quantum mechanics and classical molecular dynamics. This presentation introduces ReaxFF, a force field capable of simulating complex reaction pathways and providing valuable insights into reaction kinetics and thermodynamics, delving into the fundamental principles and potential applications.