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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...
Autores principales: | Korpelin, Ville, Kiljunen, Toni, Melander, Marko M., Caro, Miguel A., Kristoffersen, Henrik H., Mammen, Nisha, Apaja, Vesa, Honkala, Karoliina |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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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 |
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