IQUIR 05412
INSTITUTO DE QUIMICA ROSARIO
Unidad Ejecutora - UE
artículos
Título:
The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation
Autor/es:
MARCARINO, MARIBEL O.; ZANARDI, MARÍA M.; SAROTTI, ARIEL M.
Revista:
ORGANIC LETTERS
Editorial:
AMER CHEMICAL SOC
Referencias:
Lugar: Washington; Año: 2020 vol. 22 p. 3561 - 3565
ISSN:
1523-7060
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.
