Predicted Operando Polymerization at Lithium Anode via Boron Insertion

The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface

(2021) Yue Liu et al.   Journal of Physical Chemistry Letters

Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method

(2021) Yue Liu et al.   Journal of Physical Chemistry Letters

Advanced Liquid Electrolytes for Rechargeable Li Metal Batteries

(2020) Yulin Jie et al.   ADVANCED FUNCTIONAL MATERIALS

Addressing the sensitivity of signals from solid/liquid ambient pressure XPS (APXPS) measurement

(2020) Jin Qian et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model

(2020) Kurt A. O’Hearn et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of charged interfaces on electrolyte decomposition at the lithium metal anode

(2020) Luis E. Camacho-Forero et al.   JOURNAL OF POWER SOURCES

Role of Inorganic Surface Layer on Solid Electrolyte Interphase Evolution at Li-Metal Anodes

(2019) Ethan P. Kamphaus et al.   ACS Applied Materials & Interfaces

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

(2019) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Developing High-Performance Lithium Metal Anode in Liquid Electrolytes: Challenges and Progress

(2018) Sa Li et al.   ADVANCED MATERIALS

Highly Stable Lithium Metal Batteries Enabled by Regulating the Solvation of Lithium Ions in Nonaqueous Electrolytes

(2018) Xue-Qiang Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study

(2018) Samuel Bertolini et al.   Journal of Physical Chemistry C

Stable cycling of high-voltage lithium metal batteries in ether electrolytes

(2018) Shuhong Jiao et al.   Nature Energy

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

(2018) Aiping Wang et al.   npj Computational Materials

Lithium metal stripping beneath the solid electrolyte interphase

(2018) Feifei Shi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reviving the lithium metal anode for high-energy batteries

(2017) Dingchang Lin et al.   Nature Nanotechnology

Electrolyte additive enabled fast charging and stable cycling lithium metal batteries

(2017) Jianming Zheng et al.   Nature Energy

Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer

(2016) Yunsong Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

(2016) Md Mahbubul Islam et al.   Journal of Chemical Theory and Computation

Effects of High and Low Salt Concentration in Electrolytes at Lithium–Metal Anode Surfaces

(2016) Luis E. Camacho-Forero et al.   Journal of Physical Chemistry C

Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries

(2015) Luis E. Camacho-Forero et al.   Journal of Physical Chemistry C

High rate and stable cycling of lithium metal anode

(2015) Jiangfeng Qian et al.   Nature Communications

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

Sacrificial Anion Reduction Mechanism for Electrochemical Stability Improvement in Highly Concentrated Li-Salt Electrolyte

(2014) Keitaro Sodeyama et al.   Journal of Physical Chemistry C

A review of electrolytes for lithium–sulphur batteries

(2014) Johan Scheers et al.   JOURNAL OF POWER SOURCES

Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries

(2014) Yuki Yamada et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Manipulating surface reactions in lithium–sulphur batteries using hybrid anode structures

(2014) Cheng Huang et al.   Nature Communications

A superconcentrated ether electrolyte for fast-charging Li-ion batteries

(2013) Yuki Yamada et al.   CHEMICAL COMMUNICATIONS

Lithium metal anodes for rechargeable batteries

(2013) Wu Xu et al.   Energy & Environmental Science

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effects of Carbonate Solvents and Lithium Salts on Morphology and Coulombic Efficiency of Lithium Electrode

(2013) Fei Ding et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

A new class of Solvent-in-Salt electrolyte for high-energy rechargeable metallic lithium batteries

(2013) Liumin Suo et al.   Nature Communications

Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

(2012) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Glyme–Lithium Salt Equimolar Molten Mixtures: Concentrated Solutions or Solvate Ionic Liquids?

(2012) Kazuhide Ueno et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrical Energy Storage for the Grid: A Battery of Choices

(2011) B. Dunn et al.   SCIENCE

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A