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Updated: Nov 29, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Ali Hussain Motagamwala1, James A Dumesic1
1Department of Chemical and Biological Engineering, University of Wisconsin-Madison, 1415 Engineering Drive, Madison, Wisconsin 53706, United States.
Microkinetic modeling aids heterogeneous catalyst design by identifying key reaction steps and intermediates. This approach streamlines catalyst development for improved performance and efficiency.
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