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Organic Chemistry JoVE (Open Access) Citable · DOI

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Name: Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Uploaded: 2026-10-13
Duration: 10 min 52 s
Description: Learn multiscale sampling of water/metal catalyst interfaces using density functional theory and force-field molecular dynamics. This computational method generates realistic solvent configurations for studying heterogeneous catalysis.

DOI: 10.3791/59284-v

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