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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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Dynamics of X+CH4 (X=H,O,Cl) reactions: how reliable is transition state theory for fine-tuning potential energy

A J C Varandas1, P J S B Caridade, J Z H Zhang

  • 1Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal. varandas@qtvsl.qui.uc.pt

The Journal of Chemical Physics
|September 1, 2006
PubMed

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