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

Reductive Decomposition of Solvents and Additives toward Solid-Electrolyte Interphase Formation in Lithium-Ion Battery

(2020) Yamin Wang et al.   Journal of Physical Chemistry C

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

Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

(2019) Boris V. Merinov et al.   Journal of Physical Chemistry Letters

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

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

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

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

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

Decomposition of Ionic Liquids at Lithium Interfaces. 2. Gas Phase Computations

(2017) Justin B. Haskins et al.   Journal of Physical Chemistry C

Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field

(2017) Kang-Seop Yun et al.   Journal of Physical Chemistry Letters

Reviving the lithium metal anode for high-energy batteries

(2017) Dingchang Lin et al.   Nature Nanotechnology

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

Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation

(2016) G. Ramos-Sanchez et al.   Journal of Electrochemical Energy Conversion and Storage

An Artificial Solid Electrolyte Interphase Layer for Stable Lithium Metal Anodes

(2015) Nian-Wu Li et al.   ADVANCED MATERIALS

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

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

An Advanced Lithium-Ion Sulfur Battery for High Energy Storage

(2015) Marco Agostini et al.   Advanced Energy Materials

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

The formation and stability of the solid electrolyte interface on the graphite anode

(2014) Victor A. Agubra et al.   JOURNAL OF POWER SOURCES

ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries

(2014) Md Mahbubul Islam et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Structure and environmental impact of global energy consumption

(2014) S. Bilgen   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

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

(2014) Cheng Huang et al.   Nature Communications

The Li-Ion Rechargeable Battery: A Perspective

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

A Review on Li-S Batteries as a High Efficiency Rechargeable Lithium Battery

(2013) Marzieh Barghamadi et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

Li–O2 and Li–S batteries with high energy storage

(2011) Peter G. Bruce et al.   NATURE MATERIALS

Electrical Energy Storage for the Grid: A Battery of Choices

(2011) B. Dunn et al.   SCIENCE

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries

(2010) Pallavi Verma et al.   ELECTROCHIMICA ACTA

Artificial solid-electrolyte interphase (SEI) for improved cycleability and safety of lithium–ion cells for EV applications

(2009) S. Menkin et al.   ELECTROCHEMISTRY COMMUNICATIONS

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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