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Towards theoretical spectroscopy with error bars: systematic quantification of the structural sensitivity of calculated spectra
Molecular spectra calculated with quantum-chemical methods are subject to a number of uncertainties (e.g., errors introduced by the computational methodology) that hamper the direct comparison of experiment and computation. Judging these uncertainties is crucial for drawing reliable conclusions from...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8148348/ https://www.ncbi.nlm.nih.gov/pubmed/34123280 http://dx.doi.org/10.1039/c9sc05103a |