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Updated: Jun 28, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Solvate Suite: A Command-Line Interface for Molecular Simulations and Multiscale Microsolvation Modeling

Otávio L Santana1, Daniel G Silva1, Sidney R Santana2

  • 1Chemistry Department, Federal University of Paraíba, João Pessoa, Paraíba 58051-900, Brazil.

Journal of Chemical Information and Modeling
|April 15, 2024
PubMed

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