most citedTDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics

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cond-mat.mtrl-sci2025

A Unified Predictive and Generative Solution for Liquid Electrolyte Formulation

Zhenze Yang, Yifan Wu, Xu Han +10

Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical…

cond-mat.mtrl-sci2025

A predictive machine learning force field framework for liquid electrolyte development

Sheng Gong, Yumin Zhang, Zhenliang Mu +13

Despite the widespread applications of machine learning force fields (MLFF) in solids and small molecules, there is a notable gap in applying MLFF to simulate liquid electrolyte, a…