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Updated: Sep 13, 2025

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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VeloxChem Quantum-Classical Interoperability for Modeling of Complex Molecular Systems

Juan Angel de Gracia Triviño1, Iulia Emilia Brumboiu2, David Carrasco-Busturia3

  • 1PDC Center for High Performance Computing, School of Electrical Engineering and Computer Science, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.

The Journal of Physical Chemistry. A
|August 4, 2025
PubMed
Abstract

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