30 citations · 62 across the 8 of their papers we have counts for
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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…
physics.chem-ph2025★ 30 cited
Decoding the Competing Effects of Dynamic Solvation Structures on Nuclear Magnetic Resonance Chemical Shifts of Battery Electrolytes via Machine Learning
Qi You, Yan Sun, Feng Wang +2
Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties suc…