Artículo

The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation

Marcarino, Maribel OrianaIcon ; Zanardi, Maria MartaIcon ; Sarotti, Ariel MarceloIcon
Fecha de publicación: 05/2020
Editorial: American Chemical Society
Revista: Organic Letters
ISSN: 1523-7060
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

Managing and processing hundreds or thousands of files to perform an in silico structural assignment can be tedious work. Recent years have witnessed a booming need for automation to facilitate the task. In this work, we explore the repercussions of the energy mismatch made by a popular script to streamline the process. The results led us to question the risks of automation and the sensitivity toward energy miscalculations.
Palabras clave: NMR CALCULATIONS , AUTOMATION , ENERGY MISSCALCULATION
 
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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/169393
URL: https://pubs.acs.org/doi/10.1021/acs.orglett.0c01001
DOI: http://dx.doi.org/10.1021/acs.orglett.0c01001
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Articulos(CCT - ROSARIO)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - ROSARIO
Citación
Marcarino, Maribel Oriana; Zanardi, Maria Marta; Sarotti, Ariel Marcelo; The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation; American Chemical Society; Organic Letters; 22; 9; 5-2020; 3561-3565
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