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The Active Molybdenum Oxide Phase in the Methanol Oxidation to Formaldehyde (Formox Process): A DFT Study
ChemSusChem 2015, 8, 2231-2239. -
Descriptor Analysis in Methanol Conversion on Doped CeO2(111): Guidelines for Selectivity Tuning
ACS Catal. 2015, 5, 6473-6480.
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A Stable Single-Site Palladium Catalyst for Hydrogenations
COVER Angew. Chem. Int. Ed. 2015, 54, 38, 11265-11269.*Highlighted in Nature 525, 325-326
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Dynamic DMF Binding in MOF-5 Enables the Formation of Metastable Cobalt-Substituted MOF-5 Analogues
COVER GO TO OPEN ACCESS ACS Cent. Sci. 2015, 1, 252-260.
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Structure and Reactivity of Supported Hybrid Platinum Nanoparticles for the Flow Hydrogenation of Functionalized Nitroaromatics
ACS Catal. 2015, 5, 3767-3778.
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Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT + U study
J. Catal. 2015, 327, 58-64.
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When the Solvent Locks the Cage: Theoretical Insight into the Transmetalation of MOF-5 Lattices and Its Kinetic Limitations
Chem. Mater. 2015, 27, 3422-3429.
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A single atom change “switches-on” the solar-to-energy conversion efficiency of Zn-porphyrin based dye sensitized solar cells to 10.5 %
Energy Environ. Sci. 2015, 8, 1368-1375.
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Structure, Activity, and Deactivation Mechanisms in Double Metal Cyanide Catalysts for the Production of Polyols
ChemCatChem 2015, 7, 928-935. -
Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)
J. Phys. Chem. C 2015, 119, 5478-5483.
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Nanoparticle shapes by using Wulff constructions and first-principles calculations
Beilstein J. Nanotechnol. 2015, 6, 361-368. -
Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform
J. Chem. Inf. Model. 2015, 55, 95-103.
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Density Functional Theory Comparison of Methanol Decomposition and Reverse Reactions on Metal Surfaces
ACS Catal. 2015, 5, 1027-1036.