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František Karlický and Michal Otyepka Challenges in the theoretical description of nanoparticle reactivity: Nano zero-valent iron International Journal of Quantum Chemistry 114

Version of Record online: 18 FEB 2014 | DOI: 10.1002/qua.24627

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The reactivity of nano zero-valent iron (nZVI) nanoparticles is of increasing interest owing to their important practical applications, ranging from the steel industry to water remediation technologies. This perspective discusses reactions of various small molecules with nZVI nanoparticles modeled by atoms, clusters, or surfaces and overviews computational methods applicable to these models.

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