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Updated: May 31, 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

Hybrid quantum mechanics/molecular mechanics-based molecular dynamics simulation of acid-catalyzed dehydration of

Stavros Caratzoulas1, Timothy Courtney, Dionisios G Vlachos

  • 1Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716, USA. cstavros@udel.edu

The Journal of Physical Chemistry. A
|July 12, 2011
PubMed

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