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Symmetry Numbers for Rigid, Flexible and Fluxional Molecules: Theory and Applications
The use of molecular simulations and ab initio calculations to predict thermodynamic properties of molecules has become routine. Such methods rely upon an accurate representation of the molecular partition function or configurational integral, which in turn often includes a rotational symmetry numbe...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3079527/ https://ncbi.nlm.nih.gov/pubmed/21141931 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp110434s |
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