Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study

110th Anniversary: Particle Size Effect on Enhanced Graphitization and Electrical Conductivity of Suspended Gold/Carbon Composite Nanofibers

(2020) Kunal Mondal et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics

(2019) Karthik Ganeshan et al.   MOLECULAR SIMULATION

Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides

(2019) Dooman Akbarian et al.   POLYMER

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

(2018) Aiping Wang et al.   npj Computational Materials

Reactive Molecular Dynamics Simulation of Kerogen Thermal Maturation and Cross-Linking Pathways

(2017) Gorakh Pawar et al.   ENERGY & FUELS

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

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

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

Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

(2016) Kristof M. Bal et al.   Chemical Science

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

(2015) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics

(2015) Mitchell T. Ong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes

(2015) Kevin Leung   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

(2015) Md Mahbubul Islam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

(2013) T. Verstraelen et al.   JOURNAL OF CHEMICAL PHYSICS

Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds

(2013) Kaushik L. Joshi et al.   Journal of Physical Chemistry Letters

Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery

(2013) Keisuke Ushirogata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms

(2012) Kevin Leung   CHEMICAL PHYSICS LETTERS

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

Density functional theory calculations andab initiomolecular dynamics simulations for diffusion of Li+within liquid ethylene carbonate

(2012) Mahesh Datt Bhatt et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

On the difference in cycling behaviors of lithium-ion battery cell between the ethylene carbonate- and propylene carbonate-based electrolytes

(2011) Ken Tasaki et al.   ELECTROCHIMICA ACTA

Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics

(2011) P. Ganesh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2010) Pallavi Verma et al.   ELECTROCHIMICA ACTA

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

(2010) Kevin Leung et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6

(2009) Oleg Borodin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Solid Electrolyte Interphase – The Most Important and the Least Understood Solid Electrolyte in Rechargeable Li Batteries

(2009) Martin Winter   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Building better batteries

(2008) M. Armand et al.   NATURE