4 citations · 5 across the 7 of their papers we have counts for
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Mode-Specific Dynamics of Hydrogenation on Copper: The Hidden Role of Molecular Rotation
Junfan Xia, Zhikai Jiang, Yaolong Zhang +3
Catalytic hydrogenation of to formate on copper is a key elementary step for utilization. Previous experimental and theoretical studies suggested an Ele…
Real-Time Coupled Electron-Nuclear Dynamics of Chemical Bond Formation: Hydrogen Scattering from a Semiconductor Surface
Jialong Shi, Lingjun Zhu, Florian Nitz +4
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimod…
First-Principles Understanding of Vibrational Energy Transfer in Molecule-Surface Scattering: Both Adiabatic and Nonadiabatic Channels Matter
Gang Meng, Bin Jiang
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of re…
Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces
Wojciech G. Stark, Cas van der Oord, Ilyes Batatia +4
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynami…