Applied Theoretical Chemistry

Master's Degree Programme, 2 years, Trondheim

Applied Theoretical Chemistry

– Specialization

Applied theoretical chemistry is a field that covers many different areas. Common to these areas within chemistry is that they employ theoretical models, simulations and calculations to describe and predict chemical phenomena.

In basic research, theoretical models are important because many of the interesting aspects take place on a scale that prevents the use of experimental tools. For example in quantum chemistry, the developement of computational methods has reached a level where we can achieve higher accuracy in calculations, than what is possible in spectroscopic experiments.

Also in the industry, the interest for theoretical methods is significant. By using simulations and modelling one can achieve increased insight into chemical processes and systems that can be harnessed, while avoiding expensive and time-consuming experiments.

Working with applied theoretical chemistry, you will have the opportunity to investigate a broad range of chemical systems through a variety of methods and angles. Regardless of the branch of applied theoretical chemistry one belongs to, a theoretical investigation follows a relatively similar procedure:

  • Development of a mathematical model that describes the chemistry of interest
  • Implementation of the mathematical model on a computer
  • Applying the software to investigate a relevant system
  • Analyze and process the large amounts of data generated

Students in our group can choose to focus on one or more of the steps in this chain. The knowledge and skills acquired are valuable in industry and research within all fields of interest.

You will find more about the research within the field of applied theoretical chemistry here.


My master

Applied theoretical chemistry

My master

Karen Dundas - master student in applied theoretical chemistry

Supervisor: Associate professor Ida-Marie Høyvik/Professor Henrik Koch

 

Academic background: Bachelor in applied theoretical chemistry from UiB/NTNU

My project is about simplifying calculations when the goal is to eg. find the energy of large molecules.  Such calculations can often be very demanding, and it is therefore favorable to reduce the size of these calculations.  When presented with a large molecule, we are not always interested in computing the whole molecule with the same degree of accuracy.  What I am looking at is whether it is possible, using Hartree-fock theory, to divide the whole system into one active part (which we will compute with high accuracy) and a rest-part (which we will compute more crudely) and still get good results. 

My work combines computer modeling and theoretical work. I find this an interesting combination where I both get to keep in touch with my chemical background, but also learn new programming skills and obtain actual results.