Electrolyte decomposition on Li-metal surfaces from first-principles theory

Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces

(2016) Kevin Leung et al.   Journal of Physical Chemistry C

Interfacial Study on Solid Electrolyte Interphase at Li Metal Anode: Implication for Li Dendrite Growth

(2016) Z. Liu et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface

(2015) Nicolas Lespes et al.   Journal of Chemical Theory and Computation

The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles

(2015) Jack B. A. Davis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries

(2015) Luis E. Camacho-Forero et al.   Journal of Physical Chemistry C

Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes

(2015) Stephan L. Koch et al.   JOURNAL OF POWER SOURCES

A Review of Solid Electrolyte Interphases on Lithium Metal Anode

(2015) Xin-Bing Cheng et al.   Advanced Science

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Microscopic properties of lithium, sodium, and magnesium battery anode materials related to possible dendrite growth

(2014) Markus Jäckle et al.   JOURNAL OF CHEMICAL PHYSICS

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

Surface energy and work function of fcc and bcc crystals: Density functional study

(2014) Jian Wang et al.   SURFACE SCIENCE

Atomic scale insights into ethanol oxidation on Pt, Pd and Au metallic nanofilms: A DFT with van der Waals interactions

(2013) Aline O. Pereira et al.   APPLIED SURFACE SCIENCE

Lithium metal anodes for rechargeable batteries

(2013) Wu Xu et al.   Energy & Environmental Science

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

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

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

(2012) Kevin Leung   CHEMICAL PHYSICS LETTERS

Implementation of empirical dispersion corrections to density functional theory for periodic systems

(2012) Werner Reckien et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First-Principles Study of EMIM-FAFSA Molecule Adsorption on a Li(100) Surface as a Model for Li-Ion Battery Electrodes

(2012) Hubert Valencia et al.   Journal of Physical Chemistry C

Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries

(2012) Kevin Leung   Journal of Physical Chemistry C

First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on LixMn2O4(100) Surfaces

(2012) Kevin Leung   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

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Microscopic Structure and Dynamics of LiBF4Solutions in Cyclic and Linear Carbonates

(2011) O. O. Postupna et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study

(2011) Sang-Pil Kim et al.   JOURNAL OF POWER SOURCES

Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies

(2011) Kevin Leung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

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

Ab initio study of EMIM-BF4 crystal interaction with a Li (100) surface as a model for ionic liquid/Li interfaces in Li-ion batteries

(2009) Hubert Valencia et al.   JOURNAL OF CHEMICAL PHYSICS

A molecular dynamics simulation study of LiFePO4/electrolyte interfaces: structure and Li+ transport in carbonate and ionic liquid electrolytes

(2009) Grant D. Smith et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Identification of the Source of Evolved Gas in Li-Ion Batteries Using [sup 13]C-labeled Solvents

(2008) Masamichi Onuki et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Ab initiostudy ofEMIM-BF4molecule adsorption on Li surfaces as a model for ionic liquid/Li interfaces in Li-ion batteries

(2008) Hubert Valencia et al.   PHYSICAL REVIEW B