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Updated: Mar 13, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Uncertainty quantification for quantum chemical models of complex reaction networks

Jonny Proppe1, Tamara Husch1, Gregor N Simm1

  • 1Laboratory of Physical Chemistry, ETH Zürich, Zürich, Switzerland. markus.reiher@phys.chem.ethz.ch.

Faraday Discussions
|October 13, 2016
PubMed
Summary

This study introduces discrete-time kinetic simulations that approximate complex chemical reaction mechanisms by accounting for free energy uncertainties. This method enables quantitative flux analysis across multiple timescales for general reaction networks.

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