Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

Local structure of Li + in concentrated LiPF 6 –dimethyl carbonate solutions

(2016) Yasuo Kameda et al.   JOURNAL OF MOLECULAR LIQUIDS

Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters

(2015) Taliman Afroz et al.   Journal of Physical Chemistry C

Solvate Structures and Computational/Spectroscopic Characterization of LiPF6 Electrolytes

(2015) Sang-Don Han et al.   Journal of Physical Chemistry C

Role of Mixed Solvation and Ion Pairing in the Solution Structure of Lithium Ion Battery Electrolytes

(2015) Daniel M. Seo et al.   Journal of Physical Chemistry C

Li+ Solvation in Pure, Binary, and Ternary Mixtures of Organic Carbonate Electrolytes

(2015) Ioannis Skarmoutsos et al.   Journal of Physical Chemistry C

Towards high throughput screening of electrochemical stability of battery electrolytes

(2015) Oleg Borodin et al.   NANOTECHNOLOGY

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

Mechanism of Dissolution of a Lithium Salt in an Electrolytic Solvent in a Lithium Ion Secondary Battery: A Direct Ab Initio Molecular Dynamics (AIMD) Study

(2014) Hiroto Tachikawa   CHEMPHYSCHEM

Structure and Energetics of Li+–(BF4–)n, Li+–(FSI–)n, and Li+–(TFSI–)n: Ab Initio and Polarizable Force Field Approaches

(2014) Charles W. Bauschlicher et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte

(2014) Oleg Borodin et al.   Journal of Physical Chemistry C

Combined quantum chemical/Raman spectroscopic analyses of Li+ cation solvation: Cyclic carbonate solvents—Ethylene carbonate and propylene carbonate

(2014) Joshua L. Allen et al.   JOURNAL OF POWER SOURCES

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

Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms

(2013) Dennis W. McOwen et al.   Energy & Environmental Science

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

Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes

(2013) Sang-Don Han et al.   Journal of Physical Chemistry C

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

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

Understanding Li+–Solvent Interaction in Nonaqueous Carbonate Electrolytes with 17O NMR

(2013) Xavier Bogle et al.   Journal of Physical Chemistry Letters

Electrolyte Solvation and Ionic Association III. Acetonitrile-Lithium Salt Mixtures–Transport Properties

(2013) Daniel M. Seo et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Interfacial Reactions of Lithium-ion Batteries

(2012) Zempachi OGUMI   ELECTROCHEMISTRY

Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions

(2012) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Correlating Li+ Solvation Sheath Structure with Interphasial Chemistry on Graphite

(2012) Arthur von Wald Cresce et al.   Journal of Physical Chemistry C

Calculation of solvation free energies of Li+ and O2 − ions and neutral lithium–oxygen compounds in acetonitrile using mixed cluster/continuum models

(2012) Vyacheslav S. Bryantsev   THEORETICAL CHEMISTRY ACCOUNTS

Preferential Solvation of Li+ Directs Formation of Interphase on Graphitic Anode

(2011) Arthur von Cresce et al.   ELECTROCHEMICAL AND SOLID STATE LETTERS

Interfacing electrolytes with electrodes in Li ion batteries

(2011) Kang Xu et al.   JOURNAL OF MATERIALS CHEMISTRY

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

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

Electrolytes and Interphasial Chemistry in Li Ion Devices

(2010) Kang Xu   Energies

Molecular dynamics studies of ionically conducting glasses and ionic liquids: Wave number dependence of intermediate scattering function

(2010) J. Habasaki et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of solvation in lithium ion battery electrolytes by NMR spectroscopy

(2010) Li Yang et al.   JOURNAL OF MOLECULAR LIQUIDS

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

(2010) Kang Xu et al.   LANGMUIR

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

Kinetics of Lithium-Ion Transfer at the Interface between Li0.35La0.55TiO3 and Binary Electrolytes

(2009) Yuki Yamada et al.   Journal of Physical Chemistry C

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

Heterogeneous dynamics of ionic liquids from molecular dynamics simulations

(2008) J. Habasaki et al.   JOURNAL OF CHEMICAL PHYSICS