The Maurer Computational Surface Science Group

Our Research Vision is to develop and apply new simulation methods and prediction tools that fuse machine learning (ML) and data-driven approaches with quantum mechanical (QM) electronic structure and dynamical simulation methods. Doing so will remove existing bottlenecks in simulation capabilities that limit the length and time scales and the complexity of chemical simulations. More importantly, hybrid ML/QM methods enable fundamentally new prediction approaches that defy the conventional structure-to-property paradigm that underpins modern chemical studies. The Maurer group applies newly developed ML-enabled research tools in the areas of high-throughput molecular design for organic electronics and functional interfaces, as well as the study of chemical dynamics triggered by extremely short or intense light and electromagnetic fields.