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Updated: Feb 1, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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Density functional theory study with and without COSMO of H2 SO4 reactions in an aqueous environment for metal

Maria Johanna Ungerer1, Cornelia Gertina Catharina Elizabeth van Sittert1, Derik Johannes van der Westhuizen1

  • 1Chemical Resource Beneficiation, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa.

Journal of Computational Chemistry
|December 5, 2018
PubMed

Keywords:
DFTmodelingspeciationsulfuric acidtantalum

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