Author

Karsten Reuter

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Preprint Sep 2026

Disentangling Surface Charge and Electrolyte Effects on Interfacial Water at Electrified Pt(111)

The structure of interfacial water at electrified metal electrodes is known to affect electrocatalysis, and experiments highlight its sensitivity to electrolyte ion identity and applied bias. To disentangle generic charge-controlled structural changes from ion-specific effects, we compare ab initio molecular dynamics w...

Thorben Eggert, Lang Li, Y. Litman et al. · 0 citations

Preprint Aug 2026

Electrostatic Phenomenology Benchmarks for Machine-Learned Interatomic Potentials in Electrochemistry: Beyond the Energy-Force Metric

Accurate treatment of long-range interactions in machine learning interatomic potentials (MLIPs) is essential for electrochemical simulations. However, aggregate energy and force errors alone are insufficient to establish an MLIP's physical accuracy since they do not detect qualitative inconsistencies in the model such...

Barbara Sumić, Ria Vasdev, S. Ethirajan et al. · 0 citations