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
Authors
- Sarah L. Price (ORCID: https://orcid.org/0000-0002-1230-7427)
- John M. Griffin (ORCID: https://orcid.org/0000-0002-8943-3835)
- Michael A. Hope (ORCID: https://orcid.org/0000-0002-4742-9336)
- Jonathan R. Yates (ORCID: https://orcid.org/0000-0002-1896-0101)
- Sharon E. Ashbrook (ORCID: https://orcid.org/0000-0002-4538-6782)
- Colan E. Hughes (ORCID: https://orcid.org/0000-0003-2374-2763)
- Christel Gervais (ORCID: https://orcid.org/0000-0001-7450-1738)
- Thibault Charpentier (ORCID: https://orcid.org/0000-0002-3034-1389)
- Gillian R. Goward (ORCID: https://orcid.org/0000-0002-7489-3329)
- Frédéric Blanc (ORCID: https://orcid.org/0000-0001-9171-1454)
- Martin Dračínský (ORCID: https://orcid.org/0000-0002-4495-0070)
- S. Kocher (ORCID: https://orcid.org/0000-0001-9501-1703)
- Lyndon Emsley (ORCID: https://orcid.org/0000-0003-1360-2572)
- Kent J. Griffith (ORCID: https://orcid.org/0000-0002-8096-906X)
- Harry Brough
- Paul Hodgkinson (ORCID: https://orcid.org/0000-0003-0327-3349)
- Gregory J. O. Beran (ORCID: https://orcid.org/0000-0002-2229-2580)
- Lee Brammer (ORCID: https://orcid.org/0000-0001-6435-7197)
- Jan Blahut (ORCID: https://orcid.org/0000-0001-7752-8370)
- Danielle Laurencin (ORCID: https://orcid.org/0000-0002-7445-0528)
- Leonard J. Mueller (ORCID: https://orcid.org/0000-0002-2607-9875)
- Sten O. Nilsson Lill (ORCID: https://orcid.org/0000-0003-4818-8084)
- Steven P. Brown (ORCID: https://orcid.org/0000-0003-2069-8496)
- Marta K. Dudek (ORCID: https://orcid.org/0000-0003-3412-0177)
- Andrew J. Morris (ORCID: https://orcid.org/0000-0001-7453-5698)
- Zhiyuan Li (ORCID: https://orcid.org/0000-0001-5527-8745)
- Thomas Fellowes
- Carlos Bornes
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