Modeling adsorption at metal/water interfaces is a cornerstone toward an improved
understanding in a variety of fields from heterogeneous catalysis to corrosion. We propose …

Determining the influence of the solvent on electrochemical reaction energetics is a central
challenge in our understanding of electrochemical interfaces. To date, it is unclear how well …

Implicit solvent models are a computationally efficient method of representing solid/liquid
interfaces prevalent in electrocatalysis, energy storage, and materials science. However …

The hydration free energy of atoms and molecules adsorbed at liquid–solid interfaces
strongly influences the stability and reactivity of solid surfaces. However, its evaluation is …

Solvent plays an important role in liquid phase heterogeneous catalysis; however, methods
for calculating the free energies of catalytic phenomena at the solid–liquid interface are not …

The free energy cost of forming a cavity in a solvent is a fundamental concept in rationalizing
the solvation of molecules and ions. A detailed understanding of the factors governing cavity …

Adsorption of organics in the aqueous phase is an area which is experimentally difficult to
measure, while computational techniques require extensive configurational sampling of the …

The evaluation of solvation energies is a great challenge. We focus here on an organic
molecule chemisorbed at a metal–liquid interface, as a prototypical system, essential in …

Solvation can substantially modify the adsorption properties of heterogeneous catalysts.
Although essential for achieving realistic theoretical models, assessing such solvent effects …

Metal/water interfaces are key in many natural and industrial processes, such as corrosion,
atmospheric, or environmental chemistry. Even today, the only practical approach to …