To do this, we run quantum chemical simulations to discover the mechanism of a chemical reaction. From the formation of a chemical bond to the multistep synthesis of a complex organic molecule.
We develop models based on the electronic structure of molecules to predict and explain their bonding and reactivity capabilities. This allows us to design more efficient and selective reactions. Consequently, we equip researchers in academia and the industry with design principles to synthesize novel chemicals, pharmaceuticals, and materials in a more efficient and eco-friendly way.
Our research group uses AI and state-of-the-art computational methods to provide physical insight into the reactivity of reactions. The goal is to realize the concept of “theory-driven experimentation”, whereby synthetic experiments are ultimately guided by quantum mechanical calculations.
For more information, contact Dr. Trevor A. Hamlin (t.a.hamlin@vu.nl)