most citedAutomatically growing global reactive neural network potential energy surfaces: a trajectory free active learning strategy

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cond-mat.mtrl-sci2023★ 1 cited

First-Principles Modeling of Equilibration Dynamics of Hyperthermal Products of Surface Reactions Using Scalable Neural Network Potential

Qidong Lin, Bin Jiang

Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural n…