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Updated: May 25, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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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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Computational Analysis of the Kinetic Requirements for Coupled Reaction Systems

Sara Incarbone1, Luca De Gioia1

  • 1Department of Biotechnology and Biosciences, University of Milan-Bicocca, Piazza della Scienza 2, 20126 Milan, Italy.

Molecules (Basel, Switzerland)
|February 26, 2025
PubMed

Keywords:
computational modelendergonic synthesiskineticssimulation

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