53 Publications (Page 1 of 3)
2026
Benchmarking Universal Machine-Learning Interatomic Potentials for Accelerated Adsorption Energy Evaluation with DFT Single-Point Calculations. The Journal of Physical Chemistry Letters
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Carbon‐Encapsulated Gemini Ionic Liquid as Advanced Bromine Hosts for High‐Performance Zn–Br 2 Batteries Angewandte Chemie International Edition
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Decoding NASICON and Its Metal Interface for Solid‐State Batteries. Advanced Materials
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Engineering Flexible Alkyl Chains and Rigid Conjugated Structures in Mesoporous Polymers for Fast-Charging and Wide-Temperature-Range Batteries. ACS Nano
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Extending the MARTINI 3 Coarse-Grained Forcefield to Polypeptoids
 
Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids. Journal of Chemical Theory and Computation
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Operando X-ray scattering reveals ordering-mediated solidification in additive manufacturing. Nature Communications
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2025
Designer Fluorescent Redoxmer Self‐Reports Side Reactions in Nonaqueous Redox Flow Batteries. Batteries & Supercaps
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Solvation structure-property relationships in high-concentration sodium electrolytes: Insights from molecular simulations. Journal of Power Sources
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Solvation structures and ion dynamics of CaCl2 aqueous electrolytes using metadynamics and machine learning molecular dynamics simulations. Chemical Physics Letters
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2024
Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman–Rubin Convergence Diagnostics. Journal of Chemical Theory and Computation
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Simulation guided molecular design of hydrofluoroether solvent for high energy batteries. Journal of Materials Chemistry A
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Stable, Impermeable Hexacyanoferrate Anolyte for Nonaqueous Redox Flow Batteries. ACS Energy Letters
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2023
On Relative Importance of Vehicular and Structural Motions in Defining Electrolyte Transport. Journal of The Electrochemical Society
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2022
Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and Their Effect on Electrolyte Properties
Yu, Zhou⋅Yu, Zhou⋅Yu, Zhou⋅Yu, Zhou⋅Balsara, Nitash P.⋅Balsara, Nitash P.⋅Balsara, Nitash P.⋅Balsara, Nitash P.⋅Borodin, Oleg⋅Borodin, Oleg⋅Borodin, Oleg⋅Borodin, Oleg⋅Gewirth, Andrew A.⋅Gewirth, Andrew A.⋅Gewirth, Andrew A.⋅Gewirth, Andrew A.⋅Hahn, Nathan T.⋅Hahn, Nathan T.⋅Hahn, Nathan T.⋅Hahn, Nathan T.⋅Maginn, Edward J.⋅Maginn, Edward J.⋅Maginn, Edward J.⋅Maginn, Edward J.⋅Persson, Kristin A.⋅Persson, Kristin A.⋅Persson, Kristin A.⋅Persson, Kristin A.⋅Srinivasan, Venkat⋅Srinivasan, Venkat⋅Srinivasan, Venkat⋅Srinivasan, Venkat⋅Toney, Michael F.⋅Toney, Michael F.⋅Toney, Michael F.⋅Xu, Kang⋅Xu, Kang⋅Xu, Kang⋅Xu, Kang⋅Zavadil, Kevin R.⋅Zavadil, Kevin R.⋅Zavadil, Kevin R.⋅Zavadil, Kevin R.⋅Curtiss, Larry A.⋅Curtiss, Larry A.⋅Curtiss, Larry A.⋅Curtiss, Larry A.⋅Cheng, Lei⋅Cheng, Lei⋅Cheng, Lei and Cheng, Lei
ACS Energy Letters, pp. 461–470. | Journal Article
 
Design of a Scavenging Pyrrole Additive for High Voltage Lithium-Ion Batteries
Yang, Jianzhong⋅Rodrigues, Marco-Tulio Fonseca⋅Yu, Zhou⋅Son, Seoung-Bum⋅Liu, Kewei⋅L, Nancy⋅Rago, Dietz⋅Cheng, Lei⋅Zhang, Zhengcheng⋅Abraham, Daniel and Liao, Chen
Journal of The Electrochemical Society, vol. 169, pp. 040507. | Journal Article
 
Effects of Salt Aggregation in Perfluoroether Electrolytes. Journal of The Electrochemical Society
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Solvation Structure and Dynamics of Mg(TFSI)2 Aqueous Electrolyte. ENERGY & ENVIRONMENTAL MATERIALS
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Toward Bottom-Up Understanding of Transport in Concentrated Battery Electrolytes.
Mistry, Aashutosh⋅Yu, Zhou⋅Peters, Brandon L⋅Fang, Chao⋅Wang, Rui⋅Curtiss, Larry A⋅Balsara, Nitash P⋅Cheng, Lei and Srinivasan, Venkat
ACS central science, vol. 8, (no. 7), pp. 880-890, July 27, 2022. | Journal Article
 
Understanding fluorine-free electrolytes via small-angle X-ray scattering. Journal of Energy Chemistry
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2021
A high-energy and long-cycling lithium–sulfur pouch cell via a macroporous catalytic cathode with double-end binding sites. Nature Nanotechnology
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Crowded electrolytes containing redoxmers in different states of charge: Solution structure, properties, and fundamental limits on energy density. Journal of Molecular Liquids
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Enabling Magnesium Anodes by Tuning the Electrode/Electrolyte Interfacial Structure
Wen, Xiaoyu⋅Yu, Zhou⋅Zhao, Yifan⋅Zhang, Jian⋅Qiao, Rui⋅Cheng, Lei⋅Ban, Chunmei and Guo, Juchen
ACS Applied Materials & Interfaces, vol. 13, pp. 52461–52468. | Journal Article
 
Microscopic Understanding of the Ionic Networks of “Water-in-Salt” Electrolytes. Energy Material Advances
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Principle in developing novel fluorinated sulfone electrolyte for high voltage lithium-ion batteries. Energy & Environmental Science
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