State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level
Catal. Sci. Technol. 2012, 2, 2405-2417.
Molecular understanding of enyne hydrogenation over palladium and copper catalysts
ChemCatChem 2012, 4, 1420-1427.
In situ surface coverage analysis of RuO2-catalysed HCl oxidation reveals the entropic origin of compensation in heterogeneous catalysis
Nat. Chem. 2012, 4, 739-745.
On the mechanism behind the instability of isoreticular metal–organic frameworks (IRMOFs) in humid environments
Chem. Eur. J. 2012, 18, 12260-12266.
Early stages in the degradation of metal–organic frameworks in liquid water from first-principles molecular dynamics
Phys. Chem. Chem. Phys. 2012, 14, 7240-7245.
On the adsorption of formaldehyde and methanol on a water-covered Pt(111): A DFT-D study
J. Phys. Chem. C 2012, 116, 15484-15492.
An integrated approach to Deacon chemistry on RuO2-based catalysts
J. Catal. 2012, 285, 273-284.
Performance, structure, and mechanism of CeO2 in HCl oxidation to Cl2
J. Catal. 2012, 286, 287-297.
Promoters in the hydrogenation of alkynes in mixtures: Insights from density functional theory
Chem. Commun. 2012, 48, 1379-1391.