2 papers
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…