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

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

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

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

Understanding the interface between oxides and metals

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

Applications of density functional theory in solid state chemistry

Computer Modeling of Catalysts and Catalysis

From CO2 to Methanol by Hybrid QM/MM Embedding.

Novel Solid State Hybrid QM/MM Embedding Investigation into Methanol Synthesis over Cu Supported on ZnO Catalysts.