High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants

[Image: see text] In this work, we present a quantum mechanics/molecular mechanics (QM/MM) approach for the computation of solid-state nuclear magnetic resonance (SS-NMR) shielding constants (SCs) for molecular crystals. Besides applying standard-DFT functionals like GGAs (PBE), meta-GGAs (TPSS), an...

Descripción completa

Detalles Bibliográficos
Autores principales: Poidevin, Corentin, Stoychev, Georgi L., Riplinger, Christoph, Auer, Alexander A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9009078/
https://www.ncbi.nlm.nih.gov/pubmed/35353527
http://dx.doi.org/10.1021/acs.jctc.1c01095

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9009078/
https://www.ncbi.nlm.nih.gov/pubmed/35353527
http://dx.doi.org/10.1021/acs.jctc.1c01095

Ejemplares similares