Electrochemical reactions are dictated by the electrified solid–liquid interface, where the electric double layer forms and chemical transformations occur. Describing this interface at the quantum-chemical level requires coarse-graining the liquid degrees of freedom to maintain computational efficiency. Implicit solvation methods offer a powerful route to this coarse-graining, while preserving the key long-range electrostatic features of the interface. In recent years, they have achieved remarkable success and are now state-of-the-art in computational electrochemistry. In this talk, I will outline their theoretical foundations and demonstrate their use in quantum-chemical simulations of electrocatalysis. In particular, I will show how they capture the crucial dipole–field interactions that govern processes such as CO2 reduction, and I will discuss both the opportunities and challenges in their application, as well as ongoing efforts to refine and optimize these approaches.
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