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Thermodynamics of dimethylarsinic acid and arsenate interactions with hydrated iron-(oxyhydr)oxide clusters: DFT calculations.
Environ Sci Technol. 2011 Dec 15;45(24):10438-44. doi: 10.1021/es202749h. Epub 2011 Nov 14.
Environ Sci Technol. 2011.
PMID: 22029696
Dispersion Effects on the Thermodynamics and Transition States of Dimethylarsinic Acid Adsorption on Hydrated Iron (Oxyhydr)oxide Clusters from Density Functional Theory Calculations.
Adamescu A, Hamilton IP, Al-Abadleh HA.
Adamescu A, et al.
J Phys Chem A. 2016 Nov 23;120(46):9270-9280. doi: 10.1021/acs.jpca.6b08367. Epub 2016 Nov 9.
J Phys Chem A. 2016.
PMID: 27792343
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Density functional theory calculations on the complexation of p-arsanilic acid with hydrated iron oxide clusters: structures, reaction energies, and transition states.
Adamescu A, Hamilton IP, Al-Abadleh HA.
Adamescu A, et al.
J Phys Chem A. 2014 Jul 31;118(30):5667-79. doi: 10.1021/jp504710b. Epub 2014 Jul 18.
J Phys Chem A. 2014.
PMID: 25007345
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Insights into the surface complexation of dimethylarsinic acid on iron (oxyhydr)oxides from ATR-FTIR studies and quantum chemical calculations.
Adamescu A, Mitchell W, Hamilton IP, Al-Abadleh HA.
Adamescu A, et al.
Environ Sci Technol. 2010 Oct 15;44(20):7802-7. doi: 10.1021/es1011516.
Environ Sci Technol. 2010.
PMID: 20857976
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