Applied Quantum Chemistry
This course is for students in chemistry or a related subject who want to complement their chemical toolbox with computational methods. You will learn, from a distinct user perspective, how to tackle chemical problems with the help of quantum chemical calculations, above all with the “work horse” of quantum chemistry, density functional theory (DFT). You will get the opportunity to practice and apply your knowledge in extensive computer exercises.
Information technology and computations play an increasing role in chemistry. Nowadays, many chemists use computational chemistry as one tool among others to tackle chemical problems. Modern computational chemistry packages are very user friendly. Still, they need to be used in the right way to get reasonable and reliable answers to your questions.
In the course Applied Quantum Chemistry, you will learn how you can calculate molecular properties and describe chemical processes with quantum-chemical methods, in other words, starting from the underlying quantum mechanics. You will learn how to use quantum chemical calculations to analyse and understand chemical reactions and to interpret experimental results such as IR or Raman spectra. Also, you will get guidance how to choose suitable calculation methods and how to avoid common pitfalls. But above all, you will acquaint yourself with the “work horse” of today’s quantum chemistry, density functional theory (DFT).
In the extensive computer exercises, you will both apply and deepen your theoretical knowledge and practise your skills. One of the exercises is a bit more complex and gives you an impression in what way quantum chemistry can be used to solve real chemical problems.
Master’s and PhD students can alternatively attend course KED321 - Applied Quantum Chemistry for Master’s and PhD Students. This course covers, in addition to the content described above, some more advanced topics and concludes with a mini-project.