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Electronic Descriptors for Supervised Spectroscopic Predictions

[Image: see text] Spectroscopic properties of molecules hold great importance for the description of the molecular response under the effect of UV/vis electromagnetic radiation. Computationally expensive ab initio (e.g., MultiConfigurational SCF, Coupled Cluster) or TDDFT methods are commonly used b...

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Detalles Bibliográficos
Autores principales:	de Armas-Morejón, Carlos Manuel, Montero-Cabrera, Luis A., Rubio, Angel, Jornet-Somoza, Joaquim
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10061681/ https://www.ncbi.nlm.nih.gov/pubmed/36877528 http://dx.doi.org/10.1021/acs.jctc.2c01039

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