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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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Bibliografische gegevens
Hoofdauteurs: Ren, Pengyu, Wu, Chuanjie, Ponder, Jay W.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2011
Onderwerpen:
Online toegang: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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