Molecular Modeling of Environmentally Important Processes: Reduction Potentials

Anne Lewis, John A. Bumpus, Donald G Truhlar, Chris Cramer

Research output: Contribution to journalArticlepeer-review

207 Scopus citations

Abstract

The computational chemistry and molecular modeling of environmentally important processes were discussed. The degree to which computational quantum chemistry is finding increasing use in the modeling of environmentally important processes was analyzed. The appropriate thermochemical cycles for the prediction of specific equilibrium constants were constructed. It was concluded that prediction of aqueous acidity constants is important in modeling environmentally relevant chemical phenomena.

Original languageEnglish (US)
Pages (from-to)596-604
Number of pages9
JournalJournal of Chemical Education
Volume81
Issue number4
StatePublished - Apr 1 2004

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