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Updated: May 28, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Time-Domain NMR: Generating Unique Insights into the Characterization of Heterogeneous Catalysis in Liquid Phase

Murilo T Suekuni1, Carmine D'Agostino2,3, Alan M Allgeier1

  • 1Department of Chemical and Petroleum Engineering, Center for Environmentally Beneficial Catalysis, and Wonderful Institute for Sustainable Engineering, University of Kansas, Lawrence, Kansas 66045, United States.

ACS Catalysis
|February 13, 2025
PubMed

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