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Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
An accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate models for including dispersion into density function...
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| Veröffentlicht in: | Chem Sci |
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| Hauptverfasser: | , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Royal Society of Chemistry
2016
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5964951/ https://ncbi.nlm.nih.gov/pubmed/29899903 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c5sc03234b |
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