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Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity

Chemical Communications, ISSN: 1359-7345, Issue: 9, Page: 1094-1096
2009
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A series of reactions of anilines and their metabolites have been treated with density functional theory to investigate if any of the computed energy changes correlate with mutagenicity. © The Royal Society of Chemistry 2009.

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