Assessing Mixed Quantum-Classical Molecular Dynamics Methods for Nonadiabatic Dynamics of Molecules on Metal Surfaces

[Image: see text] Mixed quantum-classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional models for the scattering of diatomic mol...

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Detalles Bibliográficos
Autores principales: Gardner, James, Habershon, Scott, Maurer, Reinhard J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10424245/
https://www.ncbi.nlm.nih.gov/pubmed/37583439
http://dx.doi.org/10.1021/acs.jpcc.3c03591

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10424245/
https://www.ncbi.nlm.nih.gov/pubmed/37583439
http://dx.doi.org/10.1021/acs.jpcc.3c03591

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