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Updated: Feb 26, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Antagonistic Interplay Between an Intermolecular CH···O and an Intramolecular OH···O Hydrogen Bond in a 1:1 Complex

Amit Kumar Samanta1, Pujarini Banerjee2, Biman Bandyopadhyay3

  • 1Center for Free-Electron Laser Science (CFEL) , Deutsches Elektronen-Synchrotron DESY, 22607 Hamburg, Germany.

The Journal of Physical Chemistry. A
|July 25, 2017
PubMed

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