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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...

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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

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