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Costless Derivation of Dispersion Coefficients for Metal Surfaces
J. Chem. Theory Comput. 2014, 10, 5002-5009.
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Unique Reaction Path in Heterogeneous Catalysis: The Concerted Semi-Hydrogenation of Propyne to Propene on CeO2
ACS Catal. 2014, 4, 4015-4020.
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Volcano-like Behavior of Au-Pd Core-shell Nanoparticles in the Selective Oxidation of Alcohols
Scientific Reports 2014, 4, 5766. -
A unified study for water adsorption on metals: meaningful models from structural motifs
Phys. Chem. Chem. Phys. 2014, 16, 18933-18940.*Correction (erroneous values in Table 2): Phys. Chem. Chem. Phys., 2014, 16, 22426
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Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd(111)
J. Phys. Chem. C 2014, 118, 17531-17537.
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Adsorption of small mono- and poly-alcohols on rutile TiO2: a density functional theory study
Phys. Chem. Chem. Phys. 2014, 16, 14750-14760.
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The Virtue of Defects: Stable Bromine Production by Catalytic Oxidation of Hydrogen Bromide on Titanium Oxide
Angew. Chem. Int. Ed. 2014, 53, 8628-8633. -
A More Accurate Kinetic Monte Carlo Approach to a Monodimensional Surface Reaction: The Interaction of Oxygen with the RuO2(110) Surface
ACS Catal. 2014, 4, 2328-2332.
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Homolytic Products from Heterolytic Paths in H2 Dissociation on Metal Oxides: The Example of CeO2
J. Phys. Chem. C 2014, 118, 10921-10926.
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Solvent-Dependent Cation Exchange in Metal-Organic Frameworks
Chem. Eur. J. 2014, 20, 6871-6874.*Corrigendum (errors in the y axis labels of Figures 4 and 5): Chem. Eur. J., 20, 8825
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From the Lindlar Catalyst to Supported Ligand-Modified Palladium Nanoparticles
COVER Chem. Eur. J. 2014, 20, 5926-5937. -
Theoretical Description of the Role of Halides, Silver, and Surfactants on the Structure of Gold Nanorods
Nano Lett. 2014, 14, 871-875.
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Expanding and Reducing Complexity in Materials Science Models with Relevance in Catalysis and Energy
Top Catal. 2014, 57, 14-24.