Area of research
Materials Chemistry · Renewable Energy, Sustainability and the Environment
Research interest
Research interests include Chemistry, Catalysis, Chemical physics, Molecular dynamics, Anisole, and Dopant.
Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts
Quo vadis multiscale modeling in reaction engineering? – A perspective
Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water
Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
Structuration and Dynamics of Interfacial Liquid Water at Hydrated γ-Alumina Determined by ab Initio Molecular Simulations: Implications for Nanoparticle Stability
Adsorption and Decomposition of a Lignin β-O-4 Linkage Model, 2-Phenoxyethanol, on Pt(111): Combination of Experiments and First-Principles Calculations
Decomposition Mechanism of Anisole on Pt(111): Combining Single-Crystal Experiments and First-Principles Calculations
Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors