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

Computational modelling of acive sites in heterogeneous catalysts

Understanding the interface between oxides and metals

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

Magnetism and energetics of the 4d bimetallic cluster Pd6Ru6

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

Applications of density functional theory in solid state chemistry

Modelling of Oxide-Supported Metals.

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

Computer Modeling of Catalysts and Catalysis

From CO2 to Methanol by Hybrid QM/MM Embedding.

Insights into the Structure of Bimetallic Clusters Supported on Mesoporous Silica.

New Insights into the Structure of Supported Bimetallic Nanocluster Catalysts Prepared from Carbonylated Precursors: A Combined Density Functional Theory and EXAFS Study.

Bimetallic clusters supported on mesoporous silica: the effects of support interactions on cluster morphology.