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Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization
The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extend...
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
AIP Publishing LLC
2014
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4032406/ https://ncbi.nlm.nih.gov/pubmed/24880295 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4875922 |
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