Ab Initio and Artificial Intelligence Approaches to Molecular and Interfacial Science

An application-driven overview of modern computational approaches to molecular and interfacial science, from ab initio methods to artificial intelligence. The course covers the idea behind each approach, what it computes, what it costs, when it fails, and how it is used in modern computational research practice, with hands-on exposure to representative packages. Topics include electronic structure theory from semiempirical methods to density functional theory and wavefunction methods; thermochemistry, kinetics, and excited states; conformer search, equilibrium and enhanced sampling techniques; predictive, generative, and agentic AI. Systems of study include molecules, solids, surfaces, and interfaces that are relevant to chemical, biological, and materials science.