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Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2

Himanshu Goel1, Zachary W Windom1, Amber A Jackson1

  • 1Dave C. Swalm School of Chemical Engineering, and Center for Advanced Vehicular Systems, Mississippi State University, Mississippi State, MS, 39762.

Journal of Computational Chemistry
|November 23, 2017
PubMed

Keywords:
CO2SO2density functional theorydispersionfirst principles Monte Carlovapor liquid equilibria

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