Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

(2016) Oleg Borodin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate

(2015) Ayse Arslanargin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures

(2015) Taylor A. Barnes 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

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

Dual function of a living polymerization initiator through the formation of a chain-end-protecting cluster: density functional theory calculation

(2014) Yun Hee Jang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvent Stripping Dynamics of Lithium ion solvated by ethylene carbonates: A direct ab-initio molecular (AIMD) Study

(2013) Hiroto Tachikawa et al.   ELECTROCHIMICA ACTA

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

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

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

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

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

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

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

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