Adrian Adamescu

Dft Calculations on Dimethylarsinic Acid and Iron Oxide Clusters: What Density Functional Theory Can Tell Us About the Environmental Remediation of a Harmful Herbicide Adrian Adamescu

Dimethylarsinic Acid (DMA) is an important arsenic compound that was used historically as a herbicide on large agricultural fields, is detected in leachates of landfills and biologically pre-treated municipal solid waste. Under certain soil conditions DMA has the potential to be transformed into more toxic inorganic forms of arsenic and become bio-available depending on its interactions with various soil components. Theoretical calculations can help shine a light on the interactions between such pollutants and ubiquitous components of soil.