Our two research areas have more and more merged and therefore we would like to merge the two allocations. We have continued our work on small molecule activation by metal catalysts. We have an increasing focus on interface phenomena, where the catalysis occurs between a solid electrode and a liquid electrolyte. This environment is relevant to all electrocatalysis and we have found dramatic effects from the environment on the reaction parameters. This environment is, however, very complex and even the smallest model will typically involve thousands of atoms. For describing such systems we use a variety of methods, including quantum chemical, empirical valence bond, and molecular dynamics. Within the VeloxChem development we have recently developed seamless methods for moving between quantum and classical simulations, and have specifically developed a model that can describe classical effects from solvation and electrodes och catalytic reactions in any environment. In the latest test we are running a 350 atom covalent organic framework functionalized with 9 cobalt atoms at the interface of graphite and KOH electrolyte. The effects of such environment on material catalysts is completely unknown and our simulations address effects never studied before.