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Updated: Jul 26, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint

Vincenzo Barone1

  • 1Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

The Journal of Physical Chemistry Letters
|June 21, 2023
PubMed

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