Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD: Anomalous Temperature Distributions from Commonly Used Thermostats

[Image: see text] Density functional theory-based molecular dynamics (DFT-MD) has been widely used for studying the chemistry of heterogeneous interfacial systems under operational conditions. We report frequently overlooked errors in thermostated or constant-temperature DFT-MD simulations applied t...

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Detalles Bibliográficos
Autores principales: Korpelin, Ville, Kiljunen, Toni, Melander, Marko M., Caro, Miguel A., Kristoffersen, Henrik H., Mammen, Nisha, Apaja, Vesa, Honkala, Karoliina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8959310/
https://www.ncbi.nlm.nih.gov/pubmed/35297635
http://dx.doi.org/10.1021/acs.jpclett.2c00230

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8959310/
https://www.ncbi.nlm.nih.gov/pubmed/35297635
http://dx.doi.org/10.1021/acs.jpclett.2c00230

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