Ever tried to screw a cabinet together without a screwdriver? It is very difficult. In the lab, we don't assemble cabinets – we assemble molecules. This enables us to make new substances such as smart materials or new drugs. To make a molecule like this, we need to attach this part to this part. To do so we need tools as well. But sometimes we fail to connect certain parts. We lack the right tool – the right screwdriver. Chemists are constantly looking for new types of tools. The problem, however, is that this requires an enormous number of experiments. This costs a lot of time and money. That's why I use computer simulations to design new tools in advance. Then we build and test only the most promising tools in the laboratory. This approach enables us to pave the way for making new substances and materials in an effective and sustainable manner.