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Updated: May 20, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
The influence of water molecule coordination to a metal ion on water hydrogen bonds
Jelena M Andrić1, Goran V Janjić, Dragan B Ninković
1Innovation center, Department of Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia.
Abstract:
The geometry of hydrogen bonds in the crystal structures from the Cambridge Structural Database and calculated data show that water coordination to a metal ion has a remarkable influence on hydrogen bonds. The calculated energies of hydrogen bonds of coordinated water are much stronger, even if the aqua complex is neutral.
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