16 records found
1
Hybrid QM/MM Embedding Approach for the Treatment of Localized Surface States in Ionic Materials
Identification and characterization of active sites and their catalytic processes - the C/ZnO methanol catalyst
Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding
Understanding the interface between oxides and metals
Computational modelling of acive sites in heterogeneous catalysts
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
New Insights into the Structure of Supported Bimetallic Nanocluster Catalysts Prepared from Carbonylated Precursors: A Combined Density Functional Theory and EXAFS Study.
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.
Computer Modeling of Catalysts and Catalysis
Insights into the Structure of Bimetallic Clusters Supported on Mesoporous Silica.
From CO2 to Methanol by Hybrid QM/MM Embedding.