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Updated: Aug 24, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach

Vasileios K Michalis1, Ioannis G Economou2, Athanasios K Stubos3

  • 1TITAN Cement Company S.A., 22A Halkidos Str., 11143 Athens, Greece.

The Journal of Chemical Physics
|October 22, 2022
PubMed

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