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Updated: Jan 4, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

C L Vaillant1, D J Wales2, S C Althorpe2

  • 1Laboratory of Theoretical Physical Chemistry , Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) , CH-1015 Lausanne , Switzerland.

The Journal of Physical Chemistry Letters
|November 5, 2019
PubMed
Summary

Path integral molecular dynamics (PIMD) accurately calculates tunneling splittings in water clusters. This method validates the MB-Pol surface and PIMD accuracy for complex molecular systems.

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