28 citations · 31 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2026
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang +47
Molecular simulations of complex chemical systems, such as catalysis, electrochemistry, and energy storage, often need to capture the interplay of effects such as electronic struct…
physics.chem-ph2025★ 3 cited
Machine Learning Accelerated Computational Surface-Specific Vibrational Spectroscopy Reveals Oxidation Level of Graphene in Contact with Water
Xianglong Du, Jun Cheng, Fujie Tang
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this wor…
cond-mat.mtrl-sci2024★ 28 cited
Revealing the molecular structures of a-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy
Xianglong Du, Weizhi Shao, Chenglong Bao +3
Solid-water interfaces are crucial to many physical and chemical processes and are extensively studied using surface-specific sum-frequency generation (SFG) spectroscopy. To establ…