Published in
Royal Society of Chemistry, Organic Chemistry Frontiers, 9(8), p. 2019-2058, 2021
DOI: 10.1039/d1qo00034a
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Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights
Journal article published in 2021 by
Fabio L. P. Costa,
Ana C. F. de Albuquerque 
,
Rodolfo G. Fiorot ,
Luciano M. Lião ,
Lucas H. Martorano,
Gunar V. S. Mota,
Alessandra L. Valverde ,
José W. M. Carneiro ,
Fernando M. dos Santos Junior
,
Rodolfo G. Fiorot ,
Luciano M. Lião ,
Lucas H. Martorano,
Gunar V. S. Mota,
Alessandra L. Valverde ,
José W. M. Carneiro ,
Fernando M. dos Santos Junior
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Abstract
In this review, we focus in all aspects of NMR simulation of natural products, from the fundamentals to the new computational toolboxes available, combining advanced quantum chemical calculations with upstream data processing and machine learning.