Can simple 'molecular' corrections outperform projector augmented-wave density functional theory in the prediction of
35Cl
CQ
DFT
EFG
NMR
electric field gradient
fragment calculations
quantum chemistry
ηQ
Journal
Magnetic resonance in chemistry : MRC
ISSN: 1097-458X
Titre abrégé: Magn Reson Chem
Pays: England
ID NLM: 9882600
Informations de publication
Date de publication:
11 Nov 2023
11 Nov 2023
Historique:
revised:
18
10
2023
received:
15
08
2023
accepted:
19
10
2023
medline:
11
11
2023
pubmed:
11
11
2023
entrez:
11
11
2023
Statut:
aheadofprint
Résumé
Many-body expansion (MBE) fragment approaches have been applied to accurately compute nuclear magnetic resonance (NMR) parameters in crystalline systems. Recent examples demonstrate that electric field gradient (EFG) tensor parameters can be accurately calculated for
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : University of Regina, Faculty of Science
Organisme : Natural Sciences and Engineering Research Council of Canada (NSERC)
Organisme : Compute Ontario
Organisme : Prairies DRI Group
Organisme : Digital Research Alliance of Canada
Organisme : Department of Chemistry & Biochemistry and the Faculty of Graduate Studies and Research at the University of Regina
Informations de copyright
© 2023 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd.
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