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20232025
most citedFirst-Principles Modeling of Equilibration Dynamics of Hyperthermal Products of Surface Reactions Using Scalable Neural Network Potential

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physics.chem-ph2025

Machine learning accelerated finite-field simulations for electrochemical interfaces

Chaoqiang Feng, Bin Jiang

Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling…

physics.chem-ph2024

Mechanistic Insights into Non-Adiabatic Interband Transitions on a Semiconductor Surface Induced by Hydrogen Atom Collisions

Lingjun Zhu, Qijing Zheng, Yingqi Wang +6

To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quan…