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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface

Xibing He1, Olgun Guvench, Alexander D Mackerell

  • 1Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA. xibing@sas.upenn.edu

The Journal of Physical Chemistry. B
|July 10, 2010
PubMed
Abstract

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