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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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The adsorption of a mixture of particles with non-additive interactions: a Monte Carlo study

O A Pinto1, P M Pasinetti, A J Ramirez-Pastor

  • 1Centro de Investigaciones y Transferencia de Santiago del Estero, (CITSE-CONICET) Universidad de Santiago de Estero, RN 9 Km 1125 Villa el Zanjón, Santiago del Estero, CP 4206 Argentina. oapinto@unsl.edu.ar.

Physical Chemistry Chemical Physics : PCCP
|December 17, 2014
PubMed

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