1.1k citations · 1.1k across the 11 of their papers we have counts for
11 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…
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…
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
Atomistic Modeling for Electro-chemical Reactions
K. Doblhoff-Dier, B. Ballotta, L. Bonati +16
Computational modeling plays a central role in advancing our understanding of electro-chemical reactions and may thus guide the rational development of sustainable energy technolog…
Divergent Fluctuations from a 2D Infrared Catastrophe
Richard G. Hennig, Clotilde S. Cucinotta
Molecular simulations of interfacial polar media routinely employ periodic boundary conditions parallel to the interface. We show that this lateral periodicity introduces a spatial…
Nanoscale surface morphology controls charge storage at stepped Pt-water interfaces
Matthew T. Darby, Muhammad Saleh, Marialore Sulpizi +1
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \te…