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Updated: Aug 23, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Using overlap and funnel sampling to obtain accurate free energies from nonequilibrium work measurements

Nandou Lu1, Di Wu, Thomas B Woolf

  • 1Department of Physiology, School of Medicine, Johns Hopkins University, Baltimore, Maryland 21205-2185, USA.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|July 13, 2004
PubMed

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