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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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On the gas phase hydrogen bond complexes between formic acid and hydroperoxyl radical. A theoretical study

M Torrent-Sucarrat1, J M Anglada

  • 1Institut de Química Computacional and Departament de Química, Universitat de Girona, E-17071 Girona, Catalonia, Spain.

The Journal of Physical Chemistry. A
|August 4, 2006
PubMed

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