Reaction Networks

One of our main research topics is developing and using tools for the computer-driven exploration of chemical reactivity. This is important for chemical applications which do not follow a linear cascade of reactions but rather form a reaction network with plenty of chemical reaction paths. Our methods are useful for the exploration of the potential energy surface and their possible reactions starting from given molecules. To elucidate these possible pathways, we use and develop a combination of accelerated ab initio molecular dynamics and metadynamics. For this, different types of electronic structure calculation (also with GPU acceleration) are combined with various methods for reaction discovery to achieve quick discovery by reasonable computation time. The discovered reactions are subjected to further analysis using a higher level of theory to obtain additional information, such as the geometries, activation barrier, and reaction rate constants. All these data are used to construct a chemical reaction network and, for example, solve the resulting coupled ordinary differential equation system.  

Possible application cases are, for example, the oxidation of small volatile organic compounds in the atmosphere, molecular systems containing radicals, or other unselective processes with coupled chemical reactions.