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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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Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes

G V Janjić1, M D Milosavljević2, D Ž Veljković2

  • 1Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Njegoševa 12, P.O. Box 473, 11000 Belgrade, Serbia.

Physical Chemistry Chemical Physics : PCCP
|March 21, 2017
PubMed

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