A DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(1 1 1): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies

  • Tianjun Xie, Sapna Sarupria, Rachel B. Getman
  • Molecular Simulation, February 2017, Taylor & Francis
  • DOI: 10.1080/08927022.2017.1285403

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http://dx.doi.org/10.1080/08927022.2017.1285403