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. n
3 units · Letter or Credit/No Credit
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. n
Offered in Autumn 2026 at Stanford University.