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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
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Ab initio quantum mechanical charge field molecular dynamics simulation (QMCF-MD) of Bi(3+) in water

Ajmal Khan1, Alexander K H Weiss, Reaz Uddin

  • 1Institute of General, Inorganic, and Theoretical Chemistry, University of Innsbruck , Innrain 52a, A-6020 Innsbruck, Austria.

The Journal of Physical Chemistry. A
|July 4, 2012
PubMed

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