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

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

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