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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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Effect of partial charge parametrization on the fluid phase behavior of hydrogen sulfide

Ganesh Kamath1, Nusrat Lubna, Jeffrey J Potoff

  • 1Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, Michigan 48202, USA.

The Journal of Chemical Physics
|January 6, 2006
PubMed

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