Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.
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NMR Crystallography of a Carbanionic Intermediate in Tryptophan Synthase: Chemical Structure, Tautomerization, and Reaction SpecificityEnhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift PredictionsDetermination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2'-deoxyguanosine structural motifCan computed crystal energy landscapes help understand pharmaceutical solids?Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.Measuring and Modeling Highly Accurate 15 N Chemical Shift Tensors in a Peptide.Semi-empirical refinements of crystal structures using 17O quadrupolar-coupling tensors.Calculations of solid-state 43 Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals.First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure
P2860
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P2860
Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.
description
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name
Fragment-based (13)C nuclear m ...... ernative to planewave methods.
@en
Fragment-based
@nl
type
label
Fragment-based (13)C nuclear m ...... ernative to planewave methods.
@en
Fragment-based
@nl
prefLabel
Fragment-based (13)C nuclear m ...... ernative to planewave methods.
@en
Fragment-based
@nl
P2093
P2860
P356
P1476
Fragment-based (13)C nuclear m ...... ernative to planewave methods.
@en
P2093
Bohdan Schatschneider
Gregory J O Beran
Joshua D Hartman
Stephen Monaco
P2860
P304
P356
10.1063/1.4922649
P407
P577
2015-09-01T00:00:00Z