Area of research
Materials Chemistry · Renewable Energy, Sustainability and the Environment
Research interest
Research focused on Catalysis and Solvation, with related work in van der Waals force, Density functional theory, Chemisorption. Notable publications include 'Molecular adsorption at Pt(111). How accurate are DFT functionals?', 'Why Is Ruthenium an Efficient Catalyst for the Aqueous-Phase Hydrogenation of Biosourced Carbonyl Compounds?', and 'Ethanol Electro-oxidation on Palladium Revisited Using Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM-IRRAS) and Density Functional Theory (DFT): Why Is...'.
A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries
Pd loading threshold for an efficient noble metal use in Pd/CeO2 methane oxidation catalysts
Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces
Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls
The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations
DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state
Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization
Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces
Understanding the influence of the composition of the Ag Pd catalysts on the selective formic acid decomposition and subsequent levulinic acid hydrogenation
Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media
Importance of the decoration in shaped cobalt nanoparticles in the acceptor-less secondary alcohol dehydrogenation
Activity of heterogeneous supported Cu and Ru catalysts in acceptor-less alcohol dehydrogenation
Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation
Rational design of selective metal catalysts for alcohol amination with ammonia
Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water
Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide
Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
Force Field for Water over Pt(111): Development, Assessment, and Comparison
Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen source
Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water
C–H Activation and Proton Transfer Initiate Alkene Metathesis Activity of the Tungsten(IV)–Oxo Complex
Computational screening for selective catalysts: Cleaving the C C bond during ethanol electro-oxidation reaction
Production of 1,3-butadiene in one step catalytic dehydration of 2,3-butanediol
Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H<sub>2</sub>O/Pt(111) interface
Key Role of Anionic Doping for H<sub>2</sub> Production from Formic Acid on Pd(111)
Structuration and Dynamics of Interfacial Liquid Water at Hydrated γ-Alumina Determined by ab Initio Molecular Simulations: Implications for Nanoparticle Stability
Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)
Direct <i>n</i>-octanol amination by ammonia on supported Ni and Pd catalysts: activity is enhanced by “spectator” ammonia adsorbates