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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| 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 |