Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

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Updated: Oct 18, 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

Published on: April 12, 2019

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Mariya Edeleva1, Paul H M Van Steenberge1, Maarten K Sabbe1,2

  • 1Laboratory for Chemical Technology (LCT), Ghent University, Technologiepark 125, 9052 Zwijnaarde, Belgium.

Polymers
|September 28, 2021
PubMed

Keywords:
ab initiochain growthrate coefficientssolvation modelsstep growth

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