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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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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An ab initio correlated study of the potential energy surface for the HOBr.H2O complex

Cristina Maria P Santos1, Roberto Faria, Sérgio P Machado

  • 1Laboratório de Química Inorgânica Computacional, Departamento de Química Inorgânica, Instituto de Química, Universidade Federal do Rio de Janeiro (UFRJ), Caixa Postal 68563, Rio de Janeiro, RJ, 21.945-970, Brazil.

The Journal of Chemical Physics
|July 21, 2004
PubMed

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