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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 |