The interfaces between metal electrodes and liquid electrolytes are prototypical in
electrochemistry. That is why it is crucial to have a molecular and dynamical understating of …

Metal/water interfaces catalyze a large variety of chemical reactions, which often involve
small hydrophobic molecules. In the present theoretical study, we show that hydrophobic …

The growing energy demand worldwide has led to increased use of fossil fuels. This, in turn,
is making fossil fuels dwindle faster and cause more negative environmental impacts. Thus …

Predictive (electro) catalyst and electrode design requires a quantitative understanding of
the effect of solvent close to the catalyst or electrode surface. Complicating a fundamental …

The increasing presence of chemical contaminants in the environment due to demands
associated with a growing population and industrial development poses risks to human …

The kinetic rates of electrochemical reactions depend on electrodes and molecules in
question. In a flow battery, where the electrolyte molecules are charged and discharged on …

Molecular hydrogen (H2) production by the electrochemical hydrogen evolution reaction
(HER) is being actively explored for non-precious metal-based electrocatalysts that are earth …

The interest for properties of clusters deposited on surfaces has grown in recent years. In
this framework, the Density Functional based Tight Binding (DFTB) method appears as a …

Organic catalysts have the potential to carry out a wide range of otherwise thermally
inaccessible reactions via photoredox routes. Early demonstrated successes of organic …

Understanding the dynamic process of interfacial charge transfer prior to chemisorption is
crucial to the development of electrocatalysis. Recently, interfacial water has been …