ArticleJournal of molecular modeling2019
How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants.
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- A Benchmark and Basis-Set Extrapolation Study of Hyperfine Coupling Constants from the Random Phase Approximation and σ-Functionals.The journal of physical chemistry. A · 2026Article
- Acquiring Focus on Paramagnetic Single-Atom Sites with Fast Magic-Angle Spinning NMR.Journal of the American Chemical Society · 2026Article
- Electric Field Dependence of EPR Hyperfine Coupling Constants.The journal of physical chemistry. A · 2024Article
- Understanding the Exchange Interaction between Paramagnetic Metal Ions and Radical Ligands: DFT and Ab Initio Study on Semiquinonato Cu(II) Complexes.International journal of molecular sciences · 2023Article
- Formation and structural features of micelles formed by surfactin homologues.Frontiers in bioengineering and biotechnology · 2023Article
- Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling.Journal of chemical theory and computation · 2022Article
- Antiradical Properties of N-Oxide Surfactants-Two in One.International journal of molecular sciences · 2021Article
- Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions toJournal of molecular modeling · 2021Article
- Non-classical disproportionation revealed by photo-chemically induced dynamic nuclear polarization NMR.Magnetic resonance (Gottingen, Germany) · 2021Article
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3 authors.
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Abstract
Electron paramagnetic resonance (EPR) spectroscopy has been proven to be an important technique for studying paramagnetic systems. Probably, the most accessible EPR parameter and the one that provides a significant amount of information about molecular structure and spin density is the hyperfine coupling constant (HFCC). Hence, accurate quantum-chemical modeling of HFCCs is frequently essential to the adequate interpretation of EPR spectra. It requires the precise spin density, which is the difference between the densities of α- and β-electrons, and thus, its quality is expected to reflect the quality of the total electron density. The question of which approximate exchange-correlation density functional yields sufficiently accurate HFCCs, and thus, the spin density remains open. To assess the performance of well-established density functionals for calculating HFCCs, we used a series of 26 small paramagnetic species and compared the obtained results to the CCSD reference values. The performance of DFT was also tested on EPR-studied o-semiquinone radical interacting with water molecules and Mg
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