Evaluating the Free Energies of Solvation and Electronic Structures of Lithium-Ion Battery Electrolytes

Phase transition of carbonate solvent mixture solutions at low temperatures

(2016) Takefumi Okumura et al.   JOURNAL OF POWER SOURCES

Solvation of lithium ion in dimethoxyethane and propylene carbonate

(2015) Vitaly Chaban   CHEMICAL PHYSICS LETTERS

Electrolytes Ageing in Lithium-ion Batteries: A Mechanistic Study from Picosecond to Long Timescales

(2015) Daniel Ortiz et al.   ChemSusChem

New Insight into the Interaction between Carbonate-based Electrolyte and Cuprous Sulfide Electrode Material for Lithium Ion Batteries

(2015) Chunmei Shi et al.   ELECTROCHIMICA ACTA

LiTDI as electrolyte salt for Li-ion batteries: transport properties in EC/DMC

(2015) Christopher L. Berhaut et al.   ELECTROCHIMICA ACTA

Coordination of lithium ion with ethylene carbonate electrolyte solvent: A computational study

(2015) Wenhui Ding et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane

(2015) Vitaly Chaban   JOURNAL OF MOLECULAR MODELING

Concentration Effects on the Entropy of Electrochemical Lithium Deposition: Implications for Li+ Solvation

(2015) Matthias J. Schmid et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Organic Solvents on Li+ Ion Solvation and Transport in Ionic Liquid Electrolytes: A Molecular Dynamics Simulation Study

(2015) Zhe Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Anion Solvation in Carbonate-Based Electrolytes

(2015) Arthur von Wald Cresce et al.   Journal of Physical Chemistry C

Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters

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

Trends in Na-Ion Solvation with Alkyl-Carbonate Electrolytes for Sodium-Ion Batteries: Insights from First-Principles Calculations

(2015) Mehdi Shakourian-Fard 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

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

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

Effects of Solute–Solvent Hydrogen Bonding on Nonaqueous Electrolyte Structure

(2015) Kjell W. Schroder et al.   Journal of Physical Chemistry Letters

Electrode–Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights

(2015) Magali Gauthier et al.   Journal of Physical Chemistry Letters

Novel electrolyte mixtures based on dimethyl sulfone, ethylene carbonate and LiPF 6 for lithium-ion batteries

(2015) Andreas Hofmann et al.   JOURNAL OF POWER SOURCES

Improving the long-term cycling performance of lithium-ion batteries at elevated temperature with electrolyte additives

(2015) Jian Xia et al.   JOURNAL OF POWER SOURCES

Effects of Solvent, Lithium Salt, and Temperature on Stability of Carbonate-Based Electrolytes for 5.0 V LiNi0.5Mn1.5O4Electrodes

(2015) Minglong He et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

On the Comparative Stability of Li and Na Metal Anode Interfaces in Conventional Alkyl Carbonate Electrolytes

(2015) D. I. Iermakova et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Photoelectron Spectroscopy for Lithium Battery Interface Studies

(2015) B. Philippe et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Review—Practical Issues and Future Perspective for Na-Ion Batteries

(2015) Kei Kubota et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes

(2015) Mahesh Datt Bhatt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

"Water-in-salt" electrolyte enables high-voltage aqueous lithium-ion chemistries

(2015) L. Suo et al.   SCIENCE

Why 1,2-quinone derivatives are more stable than their 2,3-analogues?

(2015) Halina Szatylowicz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Recent Progress in Research on High-Voltage Electrolytes for Lithium-Ion Batteries

(2014) Shi Tan et al.   CHEMPHYSCHEM

Coordination Number of Li+ in Nonaqueous Electrolyte Solutions Determined by Molecular Rotational Measurements

(2014) Kaijun Yuan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

In Silico Based Rank-Order Determination and Experiments on Nonaqueous Electrolytes for Sodium Ion Battery Applications

(2014) Ganesh Kamath et al.   Journal of Physical Chemistry C

Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters

(2014) Daniel M. Seo et al.   Journal of Physical Chemistry C

Trends in Physisorption of Ionic Liquids on Boron-Nitride Sheets

(2014) Mehdi Shakourian-Fard et al.   Journal of Physical Chemistry C

Mapping Li+ Concentration and Transport via In Situ Confocal Raman Microscopy

(2014) Jason D. Forster et al.   Journal of Physical Chemistry Letters

Thermal aging of electrolytes used in lithium-ion batteries – An investigation of the impact of protic impurities and different housing materials

(2014) Patricia Handel et al.   JOURNAL OF POWER SOURCES

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

Fire behavior of carbonates-based electrolytes used in Li-ion rechargeable batteries with a focus on the role of the LiPF 6 and LiFSI salts

(2014) Gebrekidan Gebresilassie Eshetu et al.   JOURNAL OF POWER SOURCES

The Role of Carbonate and Sulfite Additives in Propylene Carbonate-Based Electrolytes on the Formation of SEI Layers at Graphitic Li-Ion Battery Anodes

(2014) Mahesh Datt Bhatt et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

X-Ray absorption spectroscopy of LiBF4 in propylene carbonate: a model lithium ion battery electrolyte

(2014) Jacob W. Smith et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Negative electrodes for Na-ion batteries

(2014) Mouad Dahbi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanism Underlying the Reduction of Aprotic Carbonates in Li-Ion Batteries: Insights from Electronic Structure Analysis

(2014) Y. Wu et al.   ECS Electrochemistry Letters

Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries

(2013) Mahesh Datt Bhatt et al.   CURRENT APPLIED PHYSICS

Towards high energy density sodium ion batteries through electrolyte optimization

(2013) Alexandre Ponrouch et al.   Energy & Environmental Science

Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate

(2013) Oleg Borodin et al.   Journal of Physical Chemistry C

Role of Solution Structure in Solid Electrolyte Interphase Formation on Graphite with LiPF6 in Propylene Carbonate

(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

New class of nonaqueous electrolytes for long-life and safe lithium-ion batteries

(2013) Zonghai Chen et al.   Nature Communications

In search of an optimized electrolyte for Na-ion batteries

(2012) Alexandre Ponrouch et al.   Energy & Environmental Science

Li+-solvation/desolvation dictates interphasial processes on graphitic anode in Li ion cells

(2012) Kang Xu et al.   JOURNAL OF MATERIALS RESEARCH

Electrochemical Na Insertion and Solid Electrolyte Interphase for Hard-Carbon Electrodes and Application to Na-Ion Batteries

(2011) Shinichi Komaba et al.   ADVANCED FUNCTIONAL MATERIALS

Density functional theory calculations for the interaction of Li+ cations and PF6– anions with nonaqueous electrolytes

(2011) Mahesh Datt Bhatt et al.   CANADIAN JOURNAL OF CHEMISTRY

Transport, structural and thermal studies on nanocomposite polymer blend electrolytes for Li-ion battery applications

(2011) S. Rajendran et al.   CURRENT APPLIED PHYSICS

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL 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

Interaction of cations with 2′-deoxythymidine nucleoside and analysis of the nature and strength of cation bonds

(2011) Mehdi Shakourian-Fard et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Conduction of Li+ cations in ethylene carbonate (EC) and propylene carbonate (PC): comparative studies using density functional theory

(2011) Mahesh Datt Bhatt et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Molecular structure and character of bonding of mono and divalent metal cations (Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Cu+) with guanosine: AIM and NBO analysis

(2011) Maryam S. Ahmadi et al.   STRUCTURAL CHEMISTRY

Interaction of Li+ ions with ethylene carbonate (EC): Density functional theory calculations

(2010) Mahesh Datt Bhatt et al.   APPLIED SURFACE SCIENCE

Investigation of solvation in lithium ion battery electrolytes by NMR spectroscopy

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

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Challenges for Rechargeable Li Batteries†

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

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables

(2009) Jérome Hénin et al.   Journal of Chemical Theory and Computation

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

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY