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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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Free energies of CO2H2 capture by p-tert-butylcalix[4]arene: a molecular dynamics study

John L Daschbach1, Praveen K Thallapally, Jerry L Atwood

  • 1Pacific Northwest National Laboratory, Richland, Washington 99352, USA.

The Journal of Chemical Physics
|September 18, 2007
PubMed

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