1 citations · 1 across the 2 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
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…
physics.comp-ph2024★ 1 cited
Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts
Fanjie Xu, Wentao Guo, Feng Wang +8
The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular stru…