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Updated: Apr 1, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
1Simulation Sciences Branch, RDRL-CIH-C, US Army Research Laboratory, Aberdeen Proving Ground, MD, 21005-5066, USA.
We developed a high-throughput application for materials science discovery using distributed multi-scale computing. This adaptive framework efficiently routes computational tasks, proving ideal for large-scale scientific exploration.
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