ArticleJournal of chemical theory and computation2020
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2.
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
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- Synergistic potential of clindamycin hydrochloride loaded on zinc oxide nanoparticles: A novel approach to combat multidrug-resistant infections.Scientific reports · 2025Article
- Effect of Disorder on the Emission Spectra of ErThe journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges.Chemical reviews · 2025Review
- Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method.Journal of computational chemistry · 2025Article
- Probing the Local Environment in Potassium Salts and Potassium-Promoted Catalysts by Potassium Valence-to-Core X-ray Emission Spectroscopy.Inorganic chemistry · 2024Article
- Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks.Journal of chemical theory and computation · 2024Article
- Dissecting the Molecular Origin ofThe journal of physical chemistry. A · 2023Article
- Electronic and Optical Properties of EuJournal of the American Chemical Society · 2022Article
- Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark.The journal of physical chemistry letters · 2022Article
- High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants.Journal of chemical theory and computation · 2022Article
- Online analysis of D-glucose and D-mannose aqueous mixtures using Raman spectroscopy: an in silico and experimental approach.Bioengineered · 2021Article
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5 authors.
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Abstract
In this work, we explore the accuracy of post-Hartree-Fock (HF) methods and double-hybrid density functional theory (DFT) for the computation of solid-state NMR chemical shifts. We apply an embedded cluster approach and investigate the convergence with cluster size and embedding for a series of inorganic solids with long-range electrostatic interactions. In a systematic study, we discuss the cluster design, the embedding procedure, and basis set convergence using gauge-including atomic orbital (GIAO) NMR calculations at the DFT and MP2 levels of theory. We demonstrate that the accuracy obtained for the prediction of NMR chemical shifts, which can be achieved for molecular systems, can be carried over to solid systems. An appropriate embedded cluster approach allows one to apply methods beyond standard DFT even for systems for which long-range electrostatic effects are important. We find that an embedded cluster should include at least one sphere of explicit neighbors around the nuclei of interest, given that a sufficiently large point charge and boundary effective potential embedding is applied. Using the pcSseg-3 basis set and GIAOs for the computation of nuclear shielding constants, accuracies of 1.6 ppm for
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