Structure and Li+ ion transport in a mixed carbonate/LiPF6 electrolyte near graphite electrode surfaces: a molecular dynamics study

Importance of Reduction and Oxidation Stability of High Voltage Electrolytes and Additives

(2016) Samuel A. Delp et al.   ELECTROCHIMICA ACTA

On the influence of polarization effects in predicting the interfacial structure and capacitance of graphene-like electrodes in ionic liquids

(2015) Eunsu Paek et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Kevin Leung   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrochemical in situ investigations of SEI and dendrite formation on the lithium metal anode

(2015) Georg Bieker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

Computational screening of lactam molecules as solid electrolyte interphase forming additives in lithium-ion batteries

(2014) Young-Kyu Han et al.   CURRENT APPLIED PHYSICS

Investigation of solid electrolyte interface (SEI) film on LiCoO2 cathode in fluoroethylene carbonate (FEC)-containing electrolyte by 2D correlation X-ray photoelectron spectroscopy (XPS)

(2014) Yeonju Park et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic Compositional Analysis of Electrolyte during Initial SEI Layer Formation

(2014) Gerald Gourdin et al.   Journal of Physical Chemistry C

Impact of Graphene Edges on Enhancing the Performance of Electrochemical Double Layer Capacitors

(2014) Alexander J. Pak et al.   Journal of Physical Chemistry C

Influence of temperature and upper cut-off voltage on the formation of lithium-ion cells

(2014) Florian German et al.   JOURNAL OF POWER SOURCES

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Comparative study on transport properties for LiFAP and LiPF6 in alkyl-carbonates as electrolytes through conductivity, viscosity and NMR self-diffusion measurements

(2013) Patrice Porion et al.   ELECTROCHIMICA ACTA

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring

(2013) Ryan Jorn et al.   Journal of Physical Chemistry C

On the Origin of the Enhanced Supercapacitor Performance of Nitrogen-Doped Graphene

(2013) Eunsu Paek et al.   Journal of Physical Chemistry C

Reduction of Carbonate Electrolytes and the Formation of Solid-Electrolyte Interface (SEI) in Lithium-Ion Batteries. 1. Spectroscopic Observations of Radical Intermediates Generated in One-Electron Reduction of Carbonates

(2013) Ilya A. Shkrob et al.   Journal of Physical Chemistry C

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

(2012) Kevin Leung   CHEMICAL PHYSICS LETTERS

In Situ X-ray Study of the Solid Electrolyte Interphase (SEI) Formation on Graphene as a Model Li-ion Battery Anode

(2012) Sudeshna Chattopadhyay et al.   CHEMISTRY OF MATERIALS

A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential

(2012) Matt K. Petersen et al.   Journal of Physical Chemistry C

Solvent Oligomerization during SEI Formation on Model Systems for Li-Ion Battery Anodes

(2012) Hadi Tavassol et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

A Computational Study of the Interfacial Structure and Capacitance of Graphene in [BMIM][PF6] Ionic Liquid

(2012) Eunsu Paek et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Oxidation induced decomposition of ethylene carbonate from DFT calculations – importance of explicitly treating surrounding solvent

(2012) Lidan Xing et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF6 Electrolyte near Graphite Surface as a Function of Electrode Potential

(2011) Jenel Vatamanu et al.   Journal of Physical Chemistry C

Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate

(2011) Jiamei Yu et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

13C Solid State NMR Suggests Unusual Breakdown Products in SEI Formation on Lithium Ion Electrodes

(2011) N. Leifer et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Differentiating Contributions to “Ion Transfer” Barrier from Interphasial Resistance and Li+Desolvation at Electrolyte/Graphite Interface

(2010) Kang Xu et al.   LANGMUIR

In situ NMR observation of the formation of metallic lithium microstructures in lithium batteries

(2010) Rangeet Bhattacharyya et al.   NATURE MATERIALS

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

Challenges for Rechargeable Li Batteries†

(2009) John B. Goodenough et al.   CHEMISTRY OF MATERIALS

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

Lithium batteries: Status, prospects and future

(2009) Bruno Scrosati et al.   JOURNAL OF POWER SOURCES

Kinetics of Lithium Ion Transfer at the Interface between Graphite and Liquid Electrolytes: Effects of Solvent and Surface Film

(2009) Yuki Yamada et al.   LANGMUIR

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Building better batteries

(2008) M. Armand et al.   NATURE

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS