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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

Published on: April 12, 2019

Directionality of inter- and intramolecular OHO hydrogen bonds: DFT study followed by AIM and NBO analysis

Irena Majerz1

  • 1Faculty of Chemistry, University of Wroclaw , Joliot-Curie 14, 50-383 Wroclaw, Poland.

The Journal of Physical Chemistry. A
|July 11, 2012
PubMed

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