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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Sulfur dioxide in water: structure and dynamics studied by an ab initio quantum mechanical charge field molecular

Syed Tarique Moin1, Len Herald V Lim, Thomas S Hofer

  • 1Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.

Inorganic Chemistry
|March 23, 2011
PubMed

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