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An implicit solvent model for SCC-DFTB with Charge-Dependent Radii
Motivated by the need of rapidly exploring the potential energy surface of chemical reactions that involve highly charged species, we have developed an implicit solvent model for the approximate density functional theory, SCC-DFTB. The solvation free energy is calculated using the popular model that...
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| Hauptverfasser: | , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2010
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2918909/ https://ncbi.nlm.nih.gov/pubmed/20711513 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct1001818 |
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