Author

C. Cucinotta

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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

A benchmark suite of focused test cases designed to evaluate MLIPs on electrochemically relevant physical phenomena and establish a qualitative diagnostic routine complementary to aggregate energy-force metrics is introduced.

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

Review Jul 2026

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

The present work revisits the methods within CP2K that turn electronic structure into dynamics, transport, and spectroscopic response, highlighting CP2K's unique capability to unify quantum chemistry with quantum and statistical mechanics within a versatile, holistic simulation environment.

Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty et al. · 1 citation · ⚡1