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Updated: Dec 30, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level

Diana Yepes1, Frank Neese1, Benjamin List1

  • 1Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1 , D-45470 Mülheim an der Ruhr , Germany.

Journal of the American Chemical Society
|January 28, 2020
PubMed

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