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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Direct first-principles chemical potential calculations of liquids

Qi-Jun Hong1, Axel van de Walle

  • 1Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA. qhong@caltech.edu

The Journal of Chemical Physics
|September 11, 2012
PubMed

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