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Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules
An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derive...
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| Main Authors: | , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
2011
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3196664/ https://ncbi.nlm.nih.gov/pubmed/22022236 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200304d |
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