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Continuum models of the electrochemical diffuse layer in electronic-structure calculations.
This work presents a critical comparison of continuum diffuse-layer models that can be coupled to an atomistic first-principles description of the charged metal surface in order to account for the electrolyte screening at electrified interfaces and suggests that a size-modified Poisson-Boltzmann description ofthe electrolyte solution is sufficient to qualitatively reproduce the main experimental trends.
Field-Aware Interfaces in Continuum Solvation.
Application of the field-aware procedure to molecular compounds showing pathological behaviors with the standard SSCS approach show that significant improvements can be achieved by specifically tuning the newly introduced parameters.