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Continuum models of the electrochemical diffuse layer in electronic-structure calculations.
- F. Nattino, Matthew Truscott, N. Marzari, O. Andreussi
- Materials ScienceThe Journal of chemical physics
- 23 October 2018
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.
Current studies and improvements on a single frequency blue source generated by second harmonic from IR
The flute king : music from the court of Frederick the Great
Developing convenient fiber and solid state laser sources for use in atomic physics