Connecting the quantum and classical mechanics simulation world: Applications of reactive step molecular dynamics simulations
Author:
Affiliation:
1. Helmholtz-Institute Münster: Ionics in Energy Storage (IEK-12), Forschungszentrum Jülich GmbH, Corrensstrasse 46, 48149 Münster, Germany
2. Institute of Physical Chemistry, University of Münster, Corrensstraße 28/30, 48149 Münster, Germany
Funder
Bundesministerium für Bildung und Forschung
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0048618
Reference84 articles.
1. rs@md: Introducing Reactive Steps at the Molecular Dynamics Simulation Level
2. ReaxFF: A Reactive Force Field for Hydrocarbons
3. A reactive potential for hydrocarbons with intermolecular interactions
4. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
5. ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems
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