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Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum

Mohammad Rahimi1, Hossein Ali Karimi-Varzaneh, Michael C Böhm

  • 1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie and Centre of Smart Interfaces, Technische Universität Darmstadt, Darmstadt, Germany. m.rahimi@theo.chemie.tu-darmstadt.de

The Journal of Chemical Physics
|April 26, 2011
PubMed

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