Molecular Dynamics and Chemical Reactivity

The research activities in the group are all in theoretical chemistry within the fields of molecular dynamics and molecular reaction dynamics. The focus is on an atomistic description of chemical and biological systems and the methods (analytic theory and computer calculations/simulations) are based on quantum, classical, and statistical mechanics. Several of the activities are related to experiments and the goal is to provide a deeper understanding of, e.g., phase transitions, polymer and biological systems, liquids, and of chemical reactions in gas and condensed phases. This forms the basis for the interpretation of experimental results and may help design new processes and systems. The group is collaborating closely with several experimentalists in, for instance, USA and through the group’s involvement in Center for Biomembrane Physics (MEMPHYS) and Center for Molecular Movies (CMM).

Group Members
Flemming Yssing Hansen, Associate Professor (lektor, ph.d.)
Niels Engholm Henriksen, Associate Professor (lektor, dr. scient.)
Klaus Braagaard Møller, Associate Professor (lektor, ph.d.)
Günther Peters, Associate Professor (lektor, ph.d.)

Kasper Planeta Jensen (lektor, ph.d.)

Irene Shim Associate professor (lektor)

Research Themes

1. Chemical Reaction Dynamics
2. Computational Inorganic Chemistry
3. Chemistry at the Interface to Biology
4. Laser-activated Chemistry (Femtochemistry)
5. Thin Molecular Films
6. Molecular Modelling