Science Institute and Faculty of Physical Sciences of the University of Iceland
The Theochem lab at the University of Iceland is dedicated to advancing the theory and methodology of atomic-scale modelling. We develop and apply innovative computational techniques, including methods for calculating reaction pathways and rates, density functional based approaches for ground and excited electronic states, multiscale approaches for condensed-phase systems, and ultrafast and long-timescale molecular dynamics simulation strategies. The areas of application range from surface catalytic processes, such as CO2 electrochemical reduction, to light-induced processes in photoactive molecular and condensed-phase systems for solar energy conversion.
The Theochem lab includes the following research groups: