ArticleJournal of chemical theory and computation2022
High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed, 13 citations in OpenAlex.
- Rapid Assignment of Chemical Shifts From Crystal Structures in Solid-State NMR.Angewandte Chemie (International ed. in English) · 2026Article
- The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions.Faraday discussions · 2025Article
- Measurements of Nuclear Magnetic Shielding in Molecules.Molecules (Basel, Switzerland) · 2024Review
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4 authors at 2 institutions in 2 countries.
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Abstract
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), and hybrids (B3LYP), we apply a double-hybrid (DSD-PBEP86) functional as well as MP2, using the domain-based local pair natural orbital (DLPNO) formalism, to calculate the NMR SCs of six amino acid crystals. All the electronic structure methods used exhibit good correlation of the NMR shieldings with respect to experimental chemical shifts for both
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