Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Bergmann, Tobias G., Welzel, Michael O., Jacob, Christoph R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
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