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The influence of electrostatic forces on the structure and dynamics of molecular ionic liquids
The vast majority of molecular dynamics simulation is based on non-polarizable force fields with fixed partial charges for all atoms. The traditional way to obtain these charges are quantum-mechanical calculations performed prior to simulation. Unfortunately, the set of the partial charges heavily r...
Gespeichert in:
| Veröffentlicht in: | J Chem Phys |
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| Hauptverfasser: | , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2008
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7613812/ https://ncbi.nlm.nih.gov/pubmed/18554025 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2929848 |
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