Challenges and opportunities for NMR calculations: general discussion

Thibault Charpentier opened a general discussion of the paper by Jonathan R. Yates: Is there an additional cost in memory using rSCAN, a regularised version of the SCAN functional, versus PBE, for large inorganic systems (such as silicates)? Jonathan R. Yates responded: In applyi

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Publication Details

Journal
Faraday Discussions
Published
2024-12-04
DOI
https://doi.org/10.1039/d4fd90055c
Citations
1
Primary Topic
NMR spectroscopy and applications
Type
article
Field-Weighted Citation Impact
0.66
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article

Challenges and opportunities for NMR calculations: general discussion

Sarah L. Price, John M. Griffin, Michael A. Hope, Jonathan R. Yates et al.
1 citations
Faraday Discussions
NMR spectroscopy and applications
0.66
article

Challenges and opportunities for NMR calculations: general discussion

Sarah L. Price, John M. Griffin, Michael A. Hope, Jonathan R. Yates, Sharon E. Ashbrook, Colan E. Hughes, Christel Gervais, Thibault Charpentier, Gillian R. Goward, Frédéric Blanc, Martin Dračínský, S. Kocher, Lyndon Emsley, Kent J. Griffith, Harry Brough, Paul Hodgkinson, Gregory J. O. Beran, Lee Brammer, Jan Blahut, Danielle Laurencin, Leonard J. Mueller, Sten O. Nilsson Lill, Steven P. Brown, Marta K. Dudek, Andrew J. Morris, Zhiyuan Li, Thomas Fellowes, Carlos Bornes
article en
1 citations

Abstract

Thibault Charpentier opened a general discussion of the paper by Jonathan R. Yates: Is there an additional cost in memory using rSCAN, a regularised version of the SCAN functional, versus PBE, for large inorganic systems (such as silicates)? Jonathan R. Yates responded: In applyi

Faraday DiscussionsVol. 255(0)
Openalex Percentile: Top 14%
NMR spectroscopy and applications
0.66
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