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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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CASPT2 study of the potential energy surface of the HSO2 system

Juan D Garrido1, Maikel Y Ballester, Yoelvis Orozco-González

  • 1Instituto de Física, Universidade de São Paulo, São Paulo, SP, Brazil.

The Journal of Physical Chemistry. A
|February 18, 2011
PubMed

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