4 citations · 6 across the 6 of their papers we have counts for
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Converging Divergent Paths: Constant Charge vs. Constant Potential Energetics in Computational Electrochemistry
Nicolas G. Hörmann, Simeon D. Beinlich, Karsten Reuter
Using the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronicall…
Ab-Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions
Nicolas Bergmann, Nicolas G Hörmann, Karsten Reuter
Experimental cyclic voltammograms (CVs) measured in the slow scan rate limit can be entirely described in terms of thermodynamic equilibrium quantities of the electrified solid-liq…
Implicit Solvation Methods for Catalysis at Electrified Interfaces
Stefan Ringe, Nicolas G. Hörmann, Harald Oberhofer +1
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polariza…
Solvent-aware Interfaces in Continuum Solvation
Oliviero Andreussi, Nicolas Georg Hörmann, Francesco Nattino +3
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in comp…