Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects

[Image: see text] Anharmonicity can greatly affect rate constants. One or even several orders of magnitude of deviation are found for obtaining rate constants using the standard rigid-rotor harmonic-oscillator model. In turn, reactive molecular dynamics (MD) simulations are a powerful way to explore...

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Detalles Bibliográficos
Autores principales: Schmalz, Felix, Kopp, Wassja A., Kröger, Leif C., Leonhard, Kai
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7016917/
https://www.ncbi.nlm.nih.gov/pubmed/32064385
http://dx.doi.org/10.1021/acsomega.9b03383

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7016917/
https://www.ncbi.nlm.nih.gov/pubmed/32064385
http://dx.doi.org/10.1021/acsomega.9b03383

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