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Updated: Dec 25, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry
Jelle Vekeman1, Frederik Tielens1
1General Chemistry (ALGC), Materials Modelling Group, Vrije Universiteit Brussel (Free University Brussels-VUB), Pleinlaan 2, 1050 Brussel, Belgium.
Abstract:
For a few years now, quantum chemical modeling of materials has experienced a tremendousboost due to the increasing computational power [...].
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