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Updated: Sep 26, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide

David Balcells1, Feliu Maseras, Agustí Lledós

  • 1Unitat de Química Física, Edifici Cn, Universitat Autònoma de Barcelona, 08193 Bellaterra, Catalonia, Spain.

The Journal of Organic Chemistry
|May 24, 2003
PubMed

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