⌘+K

Pulse Explore Communities Researchers Journals

Home Communities Explore

July 25, 2024Faraday DiscussionsOpen Access

Accurate predictions of chemical shifts with the rSCAN and r²SCAN mGGA exchange–correlation functionals

Jonathan R. Yates Albert P. Bartók

View Full Paper

Ask AI

Bookmark

Share

Abstract

mGGA exchange–correlation functionals give improved predictions over GGA functionals for NMR chemical shifts in a range of inorganic solids.

Discussion

No takes yet. Share an insight, caveat, or question.

Cite This Study

Yates et al. (2024) studied this question.

synapsesocial.com/papers/68e5f0a2b6db6435875853b3 https://doi.org/10.1039/d4fd00142g

View Full Paper

Ask AI

Bookmark

Share

Keep reading

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1Testing the r<sup>2</sup>SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals CorrectionOriginal Research · 2022 · 90 citations
2Electron localization in noncompact covalent bonds captured by the r <sup>2</sup> SCAN+ <i>V</i> approachOriginal Research · 2026 · 2 citations
3A New Family of Nonempirical Range-Separated Functionals: RSX-r2SCAN, RSX-r2SCAN0, and RSX-r2SCAN-QIDHOriginal Research · 2026
4System-conditioned reparameterization of the SCAN functional for accurate bandgaps: from analytical constraints to machine learningOriginal Research · 2026
5Elastic Properties and Phase Stability of Group-IV Elemental Solids with the r²SCAN FunctionalOriginal Research · 2026

More related papers

Elastic Properties and Phase Stability of Group-IV Elemental Solids with the r²SCAN Functional2026
Assessing the SCAN functional for itinerant electron ferromagnets2018
Comparison of SCAN + U and r2SCAN + U for charge density wave instability and lattice dynamics in CuTe2026

More from Faraday Discussions

Designing electrochemical reactors for long-term space missionsWed,
Frequency-resolved ultrafast electron diffraction: visualizing vibrational dynamics in frequency- and real-spaceTue,