Hybrid QM/MM Embedding Approach for the Treatment of Localized Surface States in Ionic Materials

Understanding the interface between oxides and metals

Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding

Identification and characterization of active sites and their catalytic processes - the C/ZnO methanol catalyst

QUASI: a general purpose implementation of the QM/MM approach and its application to problems in catalysis

Metal cluster support interactions in the Cu-ZnO system: a QM/MM study