The oxygen reduction reaction (ORR) is of central importance in the development of more efficient and durable fuel cells and computer simulations can be used to help explain and predict properties of ORR catalysts. In this thesis, various simulation methods ...

Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal oxide electronic structure is still a challenge for ...