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Updated: Jun 24, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Importance sampling within configuration space integration for adsorbate thermophysical properties: a case study for

Katrín Blöndal1, Kirk Badger1, Khachik Sargsyan2

  • 1Chemical Engineering Group, School of Engineering, Brown University, Providence, RI 02912, USA. franklin_goldsmith@brown.edu.

Physical Chemistry Chemical Physics : PCCP
|June 10, 2024
PubMed

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