Ab Initio Simulations and Electronic Structure of Lithium-Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability.

Abstract

Density functional theory (DFT), density functional theory molecular dynamics (DFT-MD), and classical molecular dynamics using polarizable force fields (PFF-MD) are employed to evaluate the influence of Li(+) on the structure, transport, and electrochemical stability of three potential ionic liquid electrolytes: N-methyl-N-butylpyrrolidinium bis… (More)
DOI: 10.1021/acs.jpcb.5b06951

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Cite this paper

@article{Haskins2015AbIS, title={Ab Initio Simulations and Electronic Structure of Lithium-Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability.}, author={Justin B. Haskins and Charles W Bauschlicher and John W. Lawson}, journal={The journal of physical chemistry. B}, year={2015}, volume={119 46}, pages={14705-19} }