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Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3–8) has been very challenging for conventional electronic structure methods. To...
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| Published in: | Sci Rep |
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| Main Authors: | , |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
Nature Publishing Group
2016
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5016802/ https://ncbi.nlm.nih.gov/pubmed/27609626 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep33081 |
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