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Prediction of Depuration Rate Constants for Polychlorinated Biphenyl Congeners

[Image: see text] The integral equation formalism polarizable continuum model (IEF-PCM) for solvent effects with the default solvent (water) and solvent parameters, together with the density functional theory method at 6-31G(d) level, was used to optimize molecular structures for polychlorinated bip...

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Bibliographic Details
Published in:ACS Omega
Main Author: Yu, Xinliang
Format: Artigo
Language:Inglês
Published: American Chemical Society 2019
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC6761759/
https://ncbi.nlm.nih.gov/pubmed/31572862
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b02072
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