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DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)
The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study we combine earlier extension...
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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2012
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3509502/ https://ncbi.nlm.nih.gov/pubmed/23204947 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100684s |
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