Physical-organic Chemistry of Catalysis

The goal of Robert Mayer’s research is to develop methods for quantitatively predicting the outcomes of catalytic reactions. Here, he and his group combine automated experimentation using robotics – enabling them to run a large number of experiments – with the research techniques of physical-organic chemistry. In this way, the group generates datasets of catalytic reactions that they further exploit with methods from data science and quantum-chemical computations. As a result, they obtain models that enable them to predict chemical reactions and provide insights into the underlying reaction mechanisms. In the future, such tools will help accelerate the identification of optimal conditions for preparing new molecules in the pharmaceutical industry, or to address questions as fundamental as how the first molecules of life emerged.