Research interests
Development and application of reactive force fields (ReaxFF).
These developments encompass a wide range of materials, including hydrocarbons, all-carbon materials, nitramines, proteins, semiconductors and transition metals. Fields of application include catalysis, combustrion, ceramics, high-energy- and biomaterials. Substantial experience in multiscale (QM/FF/mesoscale) modeling of diagenesis and non-reactive flow of organic compounds in the subsurface and related geological, environmental, and archaeological applications.