Our group develops and applies quantum mechanical simulation methods to tackle complex problems in chemistry. A major focus of our methodology research is the development of atom-centered potentials (ACPs), a powerful approach we’ve demonstrated can significantly reduce the errors commonly encountered with conventional modeling techniques.

On the applications side, our work spans a diverse range of topics. We are investigating how electric fields at air–water interfaces influence the formation of biologically important molecules such as proteins and DNA. We’re also exploring quantum Coulombic effects in radical enzymes and the behavior of radicals and antioxidants. We also work on the design of carbene-based cross-linkers than can enhance the strength of low surface-energy polymers and can be use in biomolecule imaging.

Much of our application work involves experimental colleagues around the world. Visit our People page to see who we’re working with.