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

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

Computational modelling of acive sites in heterogeneous catalysts

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

Understanding the interface between oxides and metals

Magnetism and energetics of the 4d bimetallic cluster Pd6Ru6

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

Applications of density functional theory in solid state chemistry

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

Computer Modeling of Catalysts and Catalysis

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

From CO2 to Methanol by Hybrid QM/MM Embedding.

Modelling of Oxide-Supported Metals.

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

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