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Updated: Dec 26, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Migrations and Catalytic Action of Water Molecules in the Ionized Formamide-(H2O)2 Cluster

Yoshiyuki Matsuda1, Yutaro Hirano1, Shinichi Mizutani1

  • 1Department of Chemistry, Graduate School of Science, Tohoku University, 6-3, Aramaki Aza-Aoba, Aoba-ku, Sendai, 980-8578, Japan.

The Journal of Physical Chemistry. A
|March 19, 2020
PubMed

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