Kinetically Corrected Monte Carlo–Molecular Dynamics Simulations of Solid Electrolyte Interphase Growth

rs@md: Introducing Reactive Steps at the Molecular Dynamics Simulation Level

(2021) Myra Biedermann et al.   Journal of Chemical Theory and Computation

Connecting the quantum and classical mechanics simulation world: Applications of reactive step molecular dynamics simulations

(2021) Myra Biedermann et al.   JOURNAL OF CHEMICAL PHYSICS

Frontiers in Theoretical Analysis of Solid Electrolyte Interphase Formation Mechanism

(2021) Norio Takenaka et al.   ADVANCED MATERIALS

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

(2021) Lorena Alzate-Vargas et al.   Journal of Physical Chemistry C

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

COMPASS III: automated fitting workflows and extension to ionic liquids

(2020) Reinier L. C. Akkermans et al.   MOLECULAR SIMULATION

Molecular simulation of thermoset curing: application to 3D printing materials

(2020) Márk Jenei et al.   MOLECULAR SIMULATION

A Practical Guide to Surface Kinetic Monte Carlo Simulations

(2019) Mie Andersen et al.   Frontiers in Chemistry

Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire-Extinguishing Electrolyte: Formation of Pure Inorganic Layer in High Salt Concentration

(2019) Amine Bouibes et al.   Journal of Physical Chemistry Letters

Multi-Scale Electrolyte Transport Simulations for Lithium Ion Batteries

(2019) Felix Hanke et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Microscopic Formation Mechanism of Solid Electrolyte Interphase Film in Lithium-Ion Batteries with Highly Concentrated Electrolyte

(2018) Norio Takenaka 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

Red Moon methodology compatible with quantum mechanics/molecular mechanics framework: Application to solid electrolyte interphase film formation in lithium-ion battery system

(2018) Takuya Fujie et al.   JOURNAL OF CHEMICAL PHYSICS

Context-Driven Exploration of Complex Chemical Reaction Networks

(2017) Gregor N. Simm et al.   Journal of Chemical Theory and Computation

Modeling chemical reactions in classical molecular dynamics simulations

(2017) Jacob R. Gissinger et al.   POLYMER

Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes

(2016) Laura Benitez et al.   Journal of Physical Chemistry C

Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study

(2016) Md Mahbubul Islam et al.   Journal of Physical Chemistry C

Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components

(2016) Yu-Xiao Lin et al.   JOURNAL OF POWER SOURCES

Generalized Metropolis acceptance criterion for hybrid non-equilibrium molecular dynamics—Monte Carlo simulations

(2015) Yunjie Chen et al.   JOURNAL OF CHEMICAL PHYSICS

A Computational Chemical Insight into Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: Suppression of Unstable Film Growth by Intact Fluoroethylene Carbonate

(2015) Norio Takenaka et al.   Journal of Physical Chemistry C

Dielectric Constants for Quantum Chemistry and Li-Ion Batteries: Solvent Blends of Ethylene Carbonate and Ethyl Methyl Carbonate

(2015) David S. Hall et al.   Journal of Physical Chemistry C

Near-Shore Aggregation Mechanism of Electrolyte Decomposition Products to Explain Solid Electrolyte Interphase Formation

(2015) Keisuke Ushirogata et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules

(2014) Norio Takenaka et al.   Journal of Physical Chemistry C

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

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

In Situ and Quantitative Characterization of Solid Electrolyte Interphases

(2014) Arthur v. Cresce et al.   NANO LETTERS

A hybrid MC/MD reaction method with rare event-driving mechanism: Atomistic realization of 2-chlorobutane racemization process in DMF solution

(2013) Masataka Nagaoka et al.   CHEMICAL PHYSICS LETTERS

Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy

(2013) Mengyun Nie et al.   Journal of Physical Chemistry C

Quasi-Continuous Interpolation Scheme for Pathways between Distant Configurations

(2012) David J. Wales et al.   Journal of Chemical Theory and Computation

Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase

(2012) Siqi Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY