I572 Computational Chemistry and Molecular Modeling
This course has two main objectives. 1) To give you a thorough introduction to computational chemisty and modern methods of electronic structure theory that form the basis of molecular modeling today. Mainly, we will concentrate on quantum mechanical methods and pay special attention to Density Functional Theory. Instead of digging deep into the mathematics of quantum chemistry, we will concentrate on practical aspects and examine in detail how computational chemistry can be used to explain chemical reactions and electronic properties. 2) To get your ‘Hands Dirty’ and conduct real and original research designed to allow you to see the knowledge obrained from the first part of the course in action and apply a wide range of state-of-the-art methods to solve a specific chemcial research problem at a high level of scientific rigor.