4 citations · 5 across the 7 of their papers we have counts for
7 papers
An encoded asymmetric ligand for metal-selective topological assembly of two-dimensional metal-organic frameworks
Huimin Qi, Jinkun Guo, Xinyan Wu +12
Two-dimensional metal-organic frameworks (2D MOFs), with diverse topological architectures, provide a powerful platform for exploring unconventional electronic and lattice-dynamica…
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…
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…
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…
First-principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer
Gang Meng, James Gardner, Wenjie Dou +2
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem…