Publication in Nature Chemistry

An accurate and efficient framework for modelling the surface chemistry of ionic materials

Benjamin Shi has developed a new automated and open-source framework (autoSKZCAM) for molecular adsorption on ionic materials by leveraging a multilevel embedding approach. This makes it practical to apply highly accurate correlated wavefunction theory, achieving results comparable to experiments at a manageable computational cost. It was an honor to contribute to this work in a great collaboration with Benjamin X. Shi, Andrea Zen, Angelos Michaelides, and coworkers.