The PM6-FGC Method: Improved Corrections for Amines and Amides

Recently, we reported a new approach to develop pairwise analytical corrections to improve the description of noncovalent interactions, by approximate methods of electronic structures, such as semiempirical quantum mechanical (SQM) methods. In particular, and as a proof of concept, we used the PM6 H...

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Detalles Bibliográficos
Autores principales: Ríos-García, Martiño, Fernández, Berta, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M., Vázquez, Saulo A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8924896/
https://www.ncbi.nlm.nih.gov/pubmed/35268779
http://dx.doi.org/10.3390/molecules27051678

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8924896/
https://www.ncbi.nlm.nih.gov/pubmed/35268779
http://dx.doi.org/10.3390/molecules27051678

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