CRA Catlow | TU Delft Repository

CC

CRA Catlow

Book chapter (3)

Conference paper (1)

Journal article (12)

16 records found

1

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

Journal article (2004) - AA Sokol (author), ST Bromley (author), S.A. French (author), CRA Catlow (author), P Sherwood (author)

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

Journal article (2003) - S.A. French (author), AA Sokol (author), ST Bromley (author), CRA Catlow (author), SC Rogers (author), P Sherwood (author)

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

Journal article (2003) - P Sherwood (author), AH de Vries (author), S Billeter (author), F Terstegen (author), S Thiel (author), J Kendrick (author), SC Rogers (author), J Casci (author), M Watson (author), F King (author), E Karlsen (author), M Sjovoll (author), MF Guest (author), A Fahmi (author), A Schafer (author), C Lennartz (author), G Schreckenbach (author), CRA Catlow (author), S.A. French (author), AA Sokol (author), ST Bromley (author), W Thiel (author), AJ Turner (author)

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

Journal article (2003) - S.A. French (author), AA Sokol (author), ST Bromley (author), CRA Catlow (author), P Sherwood (author)

Computational modelling of acive sites in heterogeneous catalysts

Journal article (2003) - ST Bromley (author), CRA Catlow (author), T Maschmeyer (author)

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

Journal article (2003) - ST Bromley (author), S.A. French (author), AA Sokol (author), CRA Catlow (author), P Sherwood (author)

Magnetism and energetics of the 4d bimetallic cluster Pd6Ru6

Journal article (2003) - ST Bromley (author), CRA Catlow (author)

Understanding the interface between oxides and metals

Journal article (2003) - CRA Catlow (author), S.A. French (author), AA Sokol (author), M Alfredsson (author), ST Bromley (author)

Applications of density functional theory in solid state chemistry

Book chapter (2002) - ST Bromley (author), S French (author), AA Sokol (author), PV Sushko (author), CRA Catlow (author)

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

Journal article (2001) - ST Bromley (author), G Sankar (author), T Maschmeyer (author), JM Thomas (author), CRA Catlow (author)

Modelling of Oxide-Supported Metals.

Book chapter (2001) - M Alfredsson (author), ST Bromley (author), CRA Catlow (author)

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

Journal article (2001) - ST Bromley (author), G Sankar (author), T Maschmeyer (author), JM Thomas (author), CRA Catlow (author)

Computer Modeling of Catalysts and Catalysis

Book chapter (2001) - CRA Catlow (author), CM Barker (author), SM Woodley (author), RG Bell (author), ST Bromley (author), DS Coombes (author), F Corá (author), S French (author), B Slater (author), AA Sokol (author), L Withmore (author)

From CO2 to Methanol by Hybrid QM/MM Embedding.

Journal article (2001) - S French (author), AA Sokol (author), ST Bromley (author), CRA Catlow (author), S Rogers (author), F King (author), P Sherwood (author)

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

Journal article (2001) - ST Bromley (author), G Sankar (author), CRA Catlow (author), T Maschmeyer (author), BFG Johnson (author), JM Thomas (author)

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

Conference paper (2001) - S French (author), ST Bromley (author), AA Sokol (author), CRA Catlow (author), J Kendrick (author), S Rogers (author), P Sherwood (author)