This course presents the theory, concepts, tools, and implementation of first-principles based modern atomistic/molecular modeling and computer simulations, and their application across chemistry, physics and different engineering disciplines. It involves modeling isolated and extended/periodic systems, including gas and condensed phase reactions and reaction dynamics.
This course presents the theory, concepts, tools, and implementation of first-principles based modern atomistic/molecular modeling and computer simulations, and their application across chemistry, physics and different engineering disciplines. It involves modeling isolated and extended/periodic systems, including gas and condensed phase reactions and reaction dynamics.
