28 citations · 69 across the 9 of their papers we have counts for
11 papers
Drude, Where's My Charge? End-to-End Learning of Polarizable Drude Force Fields for Polymer Electrolytes
Artur Lyssenko, KyuJung Jun, Rafael Gomez-Bombarelli
Molecular dynamics simulations of solid polymer electrolytes require force fields that are fast enough to converge ion transport over hundreds of nanoseconds, yet accurately descri…
Mechanisms of alkali ionic transport in amorphous oxyhalides solid state conductors
Luca Binci, KyuJung Jun, Bowen Deng +1
Amorphous oxyhalides have attracted significant attention due to their relatively high ionic conductivity (1 mS cm), excellent chemical stability, mechanical softness, an…
Hierarchical high-throughput screening of alkaline-stable lithium-ion conductors combining machine learning and first-principles calculations
Zhuohan Li, KyuJung Jun, Bowen Deng +1
Solid-state batteries require lithium-ion conductors that combine high ionic conductivity with stability under harsh electrochemical and chemical conditions. Here, we investigate t…
Origin of Enhanced Performance when Mn-Rich Rocksalt Cathodes transform to -DRX
Shashwat Anand, Tara P. Mishra, Peichen Zhong +4
Most Mn-rich cathodes are known to undergo phase transformation into structures resembling spinel-like ordering upon electrochemical cycling. Recently, the irreversible transformat…
Synthetic accessibility and sodium ion conductivity of the NaAPO (NAP) high-temperature sodium superionic conductor framework
Lauren N. Walters, Yuxing Fei, Bernardus Rendy +13
Advancement of solid state electrolytes (SSEs) for all solid state batteries typically focuses on modification of a parent structural framework for improved conductivity, \textit{e…
Flow Matching for Accelerated Simulation of Atomic Transport in Crystalline Materials
Juno Nam, Sulin Liu, Gavin Winter +3
Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular,…
Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning
Bowen Deng, Yunyeong Choi, Peichen Zhong +6
Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have seen the emergence of universal MLIPs (uMLIPs) that…
Effect of cation-disorder on lithium transport in halide superionic conductors
Peichen Zhong, Sunny Gupta, Bowen Deng +2
LiZrCl (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability, and high ionic conductivity. We computationally investigate the role of ca…
Selective formation of metastable polymorphs in solid-state synthesis
Yan Zeng, Nathan J. Szymanski, Tanjin He +6
Metastable polymorphs often result from the interplay between thermodynamics and kinetics. Despite advances in predictive synthesis for solution-based techniques, there remains a l…
Crystal Structures and Phase Stability of the LiS-PS System from First Principles
Ronald L. Kam, KyuJung Jun, Luis Barroso-Luque +3
The LiS-PS pseudo-binary system has been a valuable source of promising superionic conductors, with -LiPS, -LiPS, HT-LiPS, and LiP…
CHGNet: Pretrained universal neural network potential for charge-informed atomistic modeling
Bowen Deng, Peichen Zhong, KyuJung Jun +4
The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fi…