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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...

Täydet tiedot

Tallennettuna:
Bibliografiset tiedot
Päätekijät: Ren, Pengyu, Wu, Chuanjie, Ponder, Jay W.
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: 2011
Aiheet:
Linkit: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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