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Updated: Apr 17, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using

Kyle K G Smith1, Jens Aage Poulsen2, A Cunsolo3

  • 1Institute for Computational Engineering and Sciences and Department of Chemistry, University of Texas at Austin, Austin, Texas 78712, USA.

The Journal of Chemical Physics
|February 12, 2015
PubMed

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