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Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings
[Image: see text] We propose a numerical technique to accurately simulate the vibrations of organic molecules in the gas phase, when pairs of atoms (or, in general, groups of degrees of freedom) are artificially decoupled, so that their motion is instantaneously decorrelated. The numerical technique...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10536992/ https://www.ncbi.nlm.nih.gov/pubmed/37698951 http://dx.doi.org/10.1021/acs.jctc.3c00553 |