Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale
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Title
Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale
Authors
Keywords
Computer simulations, Density functional theory calculations, Electrochemical energy storage, Batteries, Electrode–electrolyte interfaces
Journal
Topics in Current Chemistry
Volume 376, Issue 3, Pages -
Publisher
Springer Nature
Online
2018-04-23
DOI
10.1007/s41061-018-0194-3
References
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Note: Only part of the references are listed.- Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement
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- Ionic-liquid materials for the electrochemical challenges of the future
- (2009) Michel Armand et al. NATURE MATERIALS
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- (2009) Heine A. Hansen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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