Computational Chemistry

This course will cover various aspects in computational chemistry, including: density-functional theory, molecular dynamics, multi-configurational wavefunction methods, an introduction to solid-state electronic structure theory, computation of reaction mechanisms, and an introduction to machine learning. A focus will be placed on the underlying chemical theory behind each method and its real world applications. The laboratory sessions provide students with experience in the computational chemistry techniques used to model the structures, properties and chemical reactivity of molecules. Note: This course is co-taught with undergraduate students but assessed separately.