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Updated: Apr 20, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Guaiacol hydrodeoxygenation mechanism on Pt(111): insights from density functional theory and linear free energy

Kyungtae Lee1, Geun Ho Gu, Charles A Mullen

  • 1Catalysis Center for Energy Innovation, Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE, 19716 (USA).

Chemsuschem
|December 4, 2014
PubMed

Keywords:
DFTbiomassguaiacolhydrodeoxygenationplatinum

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