3 papers
cond-mat.mtrl-sci2026
Atomic-scale origin of charge density wave-driven metal-semiconductor transition in an incommensurately modulated metal-organic framework
Ling Zhang, Zeyue Zhang, Liu He +18
The intrinsic incommensurate charge density wave in metal-organic frameworks has remained elusive due to the lack of direct evidence linking atomic-scale structural modulation to m…
physics.chem-ph2025
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…
physics.chem-ph2025
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…