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Yongbin Zhuang

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Related units (1)

Chair of Atomic Scale Simulation

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Related publications (3)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials

American Chemical Society (ACS)2025

Mechanism of First Proton‐Coupled Electron Transfer of Water Oxidation at the BiVO4‐Water Interface

Alfredo Pasquarello, Yongbin Zhuang

The oxygen evolution reaction (OER) at the BiVO4‐water interface is considered to be the bottleneck of the overall water splitting at this aqueous interface. To provide insight into the mechanism of this reaction, we focus on the first proton‐coupled elect ...

Wiley2025

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Venkat Kapil, Giulio Imbalzano, Edgar Albert Engel, Kevin Rossi, Yongbin Zhuang, Federico Grasselli

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021