Llwytho...
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...
Wedi'i Gadw mewn:
| Cyhoeddwyd yn: | J Chem Phys |
|---|---|
| Prif Awduron: | , |
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
2008
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| Pynciau: | |
| Mynediad Ar-lein: | 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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