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Updated: Jul 10, 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

Method for efficient computation of the density of states in water-explicit biopolymer simulations on a lattice

Bryan A Patel1, Pablo G Debenedetti, Frank H Stillinger

  • 1Department of Chemical Engineering, and Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.

The Journal of Physical Chemistry. A
|November 10, 2007
PubMed

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