Applied Theoretical Chemistry


PhD candidate Øyvind Wilhelmsen and Associate professor Titus van Erp. Photo: Per Henning/NTNU


A theoretical chemist is a person who wants to understand the structure, movement and reactions of molecules. In applied theoretical chemistry, we want to find equations and quantitative measures for what we observe. Our starting point is often nature, but we are also concerned with unexplained problems in the industry. New ideas from basic research have often created new industry.

The group of applied theoretical chemistry studies the structure of chemicals at equilibrium, like the structure of catalysts, as well as the conversion of systems between equilibrium states, like in fuel cells. Biological systems, as well as inorganic and organic systems are of interest. In order to understand the enormous amounts of chemical information that often is provided in complex situation, we develop chemometrics.

As a master or doctor degree student in our group, you become member of an international group with contacts all over the world, and can choose to specialize in several directions.

You can specialize in applied theoretical chemistry in the master in chemistry programme offered by the Department of chemistry. The master degree has courses and projects related to our areas of research.


Research groups


(Henrik Koch, Ida Marie Høyvik)

Non-Equilibrium Thermodynamics
(Signe Kjelstrup)

Molecular Simulation of Complex Systems
(Titus van Erp)

(Bjørn Alsberg)

Molecular Modeling
(Per-Olof Åstrand)

Non-Equilibrium Molecular Dynamics
(Bjørn Hafskjold)

Centre for Organic Electronic Materials (COREM)