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Updated: Jan 18, 2026

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

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Effective Computation of Coupling Force Constants: Metal Carbonyls as a Test Case

Henrik Borgman1, Somi Vasisth1, Jörg Grunenberg1

  • 1Institute of Organic Chemistry, TU Braunschweig, Hagenring 30, 38106 Braunschweig, Germany.

Journal of Chemical Theory and Computation
|September 11, 2025
PubMed
Abstract

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