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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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Characterizing the potential energy surface of the water dimer with DFT: failures of some popular functionals for

Julie A Anderson1, Gregory S Tschumper

  • 1Department of Chemistry and Biochemistry, University of Mississippi, University, 38677, USA.

The Journal of Physical Chemistry. A
|June 2, 2006
PubMed

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