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Quantum chemical modeling of redox reactivity, degradation pathways and persistence for aqueous phase contaminants

Blotevogel, Jens, author, Borch, Thomas, advisor, Sale, Thomas C., committee member, Barbarick, Kenneth Arthur, committee member, Bernstein, E. R. (Elliot R.), committee memberColorado State University. Libraries2010

Models used to predict the fate of aqueous phase contaminants are often limited by their inability to address the widely varying redox conditions in natural and engineered systems, as well as by their dependence on existing experimental data for structurally similar compounds. Here, a novel …

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