Precise control of electron density at catalyst active sites enables regulation of surface
chemistry for the optimal rate and selectivity to products. Here, an ultrathin catalytic film of …

We present the open-source python package DockOnSurf which automates the generation
and optimization of low-energy adsorption configurations of molecules on extended surfaces …

Corrosion experiments were conducted at 220° C in vegetable and waste oils used to
produce biofuels. Industrial oils and model solutions with controlled concentrations of free …

We present a study of five commercially available Organic Friction Modifiers (OFMs) that
combines micro-Infrared reflection absorption spectroscopy (IRRAS), classical MD, and …

Controlling the adsorption/desorption of molecules at the solid/water interface is central to a
wide range of fields, from catalysis to batteries. For instance, adsorbing alcohols at the …

Organic carbon (OC) is an essential component of soil. Sorption of OC to oxide mineral
surfaces is a key process in soil preservation due to its ability to protect OC from microbial …

Photoelectrochemical (PEC) water splitting is a promising energy conversion technology
based on the harvesting of sunlight to produce green hydrogen. One of the major challenges …

Binding of organic molecules on oxide mineral surfaces is a key process which impacts the
fertility and stability of soils. Aluminium oxide and hydroxide minerals are known to strongly …

To advance the understanding of surface reactions of biomass-derived oxygenates,
adsorption and conversion of ketones and diketones on Lewis acidic γ-Al2O3 are studied …

Organic/oxide interfaces play an important role in many areas of chemistry and in particular
for lubrication and corrosion. Molecular dynamics simulations are the method of choice for …