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Updated: Oct 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Hydrogen Bond Arrangement Is Shown to Differ in Coexisting Phases of Aqueous Two-Phase Systems

Pedro P Madeira1, Amber R Titus2, Luisa A Ferreira2

  • 1Department of Chemistry, Centro de Investigacao em Materiais Ceramicos e Compositos, 3810-193 Aveiro, Portugal.

Biomolecules
|December 24, 2021
PubMed

Keywords:
aqueous two-phase systemattenuated total reflection–Fourier transform infrared spectroscopyliquid–liquid phase separationsolvent propertieswater structure

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