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

✍ Scribed by Mahesh Datt Bhatt; Maenghyo Cho; Kyeongjae Cho


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
749 KB
Volume
257
Category
Article
ISSN
0169-4332

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## Abstract Standard density functional theory (DFT) is augmented with a damped empirical dispersion term. The damping function is optimized on a small, well balanced set of 22 van der Waals (vdW) complexes and verified on a validation set of 58 vdW complexes. Both sets contain biologically relevan