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Updated: Jul 18, 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

Correct procedures for the calculation of heats of adsorption for heterogeneous adsorbents from molecular simulation

G R Birkett1, D D Do

  • 1Department of Chemical Engineering, University of Queensland, St. Lucia, Queensland 4072, Australia.

Langmuir : the ACS Journal of Surfaces and Colloids
|November 17, 2006
PubMed

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