1 citations · 1 across the 3 of their papers we have counts for
4 papers
Disentangling Surface Charge and Electrolyte Effects on Interfacial Water at Electrified Pt(111)
Thorben Eggert, Lang Li, Yair Litman +3
The structure of interfacial water at electrified metal electrodes is known to affect electrocatalysis, and experiments highlight its sensitivity to electrolyte ion identity and ap…
Local Response Theory of Electrified Interfaces from Screened Effective Charges
Nicolas G. Hörmann, Nicolas Bergmann, Karsten Reuter
First-principles, electronic-structure simulations provide direct access to ground-state, global system properties. In the context of computational electrochemistry these are, e.g.…
Electrostatic Phenomenology Benchmarks for Machine-Learned Interatomic Potentials in Electrochemistry: Beyond the Energy-Force Metric
Barbara Sumić, Ria Vasdev, Sudheesh Kumar Ethirajan +8
Accurate treatment of long-range interactions in machine learning interatomic potentials (MLIPs) is essential for electrochemical simulations. However, aggregate energy and force e…
Machine Learning the Energetics of Electrified Solid/Liquid Interfaces
Nicolas Bergmann, Nicéphore Bonnet, Nicola Marzari +2
We present a response-augmented machine learning (ML) approach to the energetics of electrified metal surfaces. We leverage local descriptors to learn the work function as the firs…