Atomistic Reaction Engineering

Topics include electronic structure calculations, molecular dynamics, potential energy surfaces, thermodynamic connections, scaling and free-energy relations, surface reactivity, rate theory, electrocatalytic concepts, and applications of machine-learning to atomistic calculations. Students will have flexibility to pursue research directions of interest through project- and literature-based work. All software employed in the course is open-source, so students can continue to use these tools without license after the course completes. This course is intended for graduate students or advanced undergraduates. A background in thermodynamics is required. Experience in quantum and statistical mechanics as well as computing is useful, but not necessary.