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Accurate van der Waals coefficients from density functional theory
The van der Waals interaction is a weak, long-range correlation, arising from quantum electronic charge fluctuations. This interaction affects many properties of materials. A simple and yet accurate estimate of this effect will facilitate computer simulation of complex molecular materials and drug d...
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| Main Authors: | , , |
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| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
National Academy of Sciences
2012
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| 主題: | |
| 在線閱讀: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3252946/ https://ncbi.nlm.nih.gov/pubmed/22205765 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1118245108 |
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