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Updated: Jul 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for

Suhail Haque1, Abhijit Chatterjee1

  • 1Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai 400076, India.

The Journal of Chemical Physics
|September 11, 2023
PubMed

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