Catalysis and photocatalysis are promising technologies to save and produce energy and fuels for a sustainable energy future. In order to explore their full capacities and improve existing devices, a detailed understanding of all chemical processes involved is vital. First-principles calculations are one way to provide access directly at the atomistic scale. To facilitate modelling of (photo-) catalytic processes, we implemented a highly efficient QM/MM infrastructure, which allows access to levels of theoretical accuracy not otherwise achievable.     «

Catalysis and photocatalysis are promising technologies to save and produce energy and fuels for a sustainable energy future. In order to explore their full capacities and improve existing devices, a detailed understanding of all chemical processes involved is vital. First-principles calculations are one way to provide access directly at the atomistic scale. To facilitate modelling of (photo-) catalytic processes, we implemented a highly efficient QM/MM infrastructure, which allows access to lev...     »