I am working within Computational catalysis and surface science. The work includes studies of materials and surface properties together with reactions on surfaces of nanometer sized clusters and extended surfaces. The major part of the work is done at atomistic level using the Density Functional Theory to describe quantum mechanical effects. Connections to experimental observations are done through theoretical spectroscopy were we calculate spectroscopic signatures and micro-kinetic modeling for reaction kinetics. By use of micro-kinetic modeling we can translate atomistic phenomena such as reaction barriers to catalytic activity which can be compared to measured conversion rates.
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