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Title: Calculating Nuclear Magnetic Resonance Chemical Shifts from Density Functional Theory: A Primer
Density functional theory (DFT) prediction of nuclear magnetic resonance (NMR) chemical shifts complements NMR experiments. Predicting chemical shifts accurately with DFT requires many different modeling decisions. Intended for novice modelers and nonexperts, this article discusses the considerations one should take in selecting a density functional, van der Waals dispersion correction, and basis set. It examines different strategies for handling systems in complex environments such as liquids, biomolecules, and crystals. Strategies include the use of cluster models, electrostatic embedding, continuum representations, periodic boundary conditions, and fragment‐based approaches. Finally, approaches for referencing the predicted absolute chemical shieldings for comparison against experimental chemical shifts are discussed.  more » « less
Award ID(s):
1665212
NSF-PAR ID:
10165326
Author(s) / Creator(s):
Date Published:
Journal Name:
eMagRes
Volume:
8
Issue:
3
ISSN:
2055-6101
Page Range / eLocation ID:
215-226
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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