Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study
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November 2016 |
Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms
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May 2013 |
Raman and NMR analysis of LiClO4 concentrated solutions in ethylene carbonate-propylene carbonate
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July 1996 |
Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds
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October 2013 |
LiTFSI Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations
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March 2006 |
Design of electrolyte solutions for Li and Li-ion batteries: a review
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November 2004 |
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
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February 2013 |
Reactive Molecular Dynamics Simulation of Kerogen Thermal Maturation and Cross-Linking Pathways
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October 2017 |
Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics
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January 2017 |
The Solid Electrolyte Interphase – The Most Important and the Least Understood Solid Electrolyte in Rechargeable Li Batteries
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December 2009 |
Capacity fading of lithiated graphite electrodes studied by a combination of electroanalytical methods, Raman spectroscopy and SEM
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August 2005 |
Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries
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October 2004 |
Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics
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March 2011 |
Electronegativity-equalization method for the calculation of atomic charges in molecules
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July 1986 |
Theoretical Studies To Understand Surface Chemistry on Carbon Anodes for Lithium-Ion Batteries: Reduction Mechanisms of Ethylene Carbonate
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November 2001 |
Density functional theory calculations and ab initio molecular dynamics simulations for diffusion of Li + within liquid ethylene carbonate
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July 2012 |
Ethylene Carbonate−Li + : A Theoretical Study of Structural and Vibrational Properties in Gas and Liquid Phases
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February 2004 |
Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides
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November 2019 |
Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes
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January 2010 |
Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF
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December 2011 |
ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries
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January 2014 |
A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries
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September 2010 |
Molecular Dynamics Simulation of Li+BF4- in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents
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January 1998 |
Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF 6
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February 2009 |
Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries
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March 2018 |
On the difference in cycling behaviors of lithium-ion battery cell between the ethylene carbonate- and propylene carbonate-based electrolytes
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December 2011 |
Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics
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August 2019 |
Year 2000 R&D status of large-scale lithium ion secondary batteries in the national project of Japan
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July 2001 |
A Critical Evaluation of the Advanced Electrolyte Model
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January 2018 |
Molecular dynamics with coupling to an external bath
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October 1984 |
Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics
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January 2015 |
ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems
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May 2003 |
Solvation Structure of Li + in Concentrated LiPF 6 −Propylene Carbonate Solutions
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June 2007 |
ReaxFF: A Reactive Force Field for Hydrocarbons
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October 2001 |
Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery
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July 2013 |
Building better batteries
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February 2008 |
Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation
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January 1994 |
Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene
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January 2015 |
Solvent Decompositions and Physical Properties of Decomposition Compounds in Li-Ion Battery Electrolytes Studied by DFT Calculations and Molecular Dynamics Simulations
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February 2005 |
A Raman spectroscopic study of organic electrolyte solutions based on binary solvent systems of ethylene carbonate with low viscosity solvents which dissolve different lithium salts
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January 1998 |
eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations
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July 2016 |
110th Anniversary: Particle Size Effect on Enhanced Graphitization and Electrical Conductivity of Suspended Gold/Carbon Composite Nanofibers
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January 2020 |
The Electrochemical Behavior of Alkali and Alkaline Earth Metals in Nonaqueous Battery Systems—The Solid Electrolyte Interphase Model
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January 1979 |