Electronic Structure Theory and Applications to Chemical Kinetics

Fundamentals of electronic structure theory to describe materials properties and chemical reactivity. Learning objectives: Understand the basis for modern electronic structure calculations, understand the relationship between electronic structure, materials properties, and chemical kinetics, be able to read the current literature, be able to do own calculations. Important components of the lectures: An overview of quantum chemical methods, introduction to methods for periodic systems, density functional theory and current approximations to describe exchange and correlation effects, methods to describe excited states, transition state theory and methods to calculate partition functions. The Lab: Leaning to do DFT calculations.