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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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Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V Krukau1, Oleg A Vydrov, Artur F Izmaylov

  • 1Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.

The Journal of Chemical Physics
|December 21, 2006
PubMed

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