Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography.
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Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift PredictionsSingle-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil.Determination 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 motifPhase Composition and Disorder in La2(Sn,Ti)2O7 Ceramics: New Insights from NMR Crystallography.Refinement of labile hydrogen positions based on DFT calculations of 1H NMR chemical shifts: comparison with X-ray and neutron diffraction methods.Solid state NMR studies of gels derived from low molecular mass gelators.Hydrogen Atomic Positions of O-H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with ¹H-NMR Chemical Shifts and X-ray Diffraction Methods.Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations.An NMR Crystallographic Investigation of the Relationships between the Crystal Structure and 29Si Isotropic Chemical Shift in Silica Zeolites.NMR crystallography: structure and properties of materials from solid-state nuclear magnetic resonance observablesThe application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography.How Strong Is the Hydrogen Bond in Hybrid Perovskites?DNP-enhanced solid-state NMR spectroscopy of active pharmaceutical ingredients.Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(iii) complex with dithiocarbamate and phenanthroline.Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations.Solid-State NMR Spectroscopy Proves the Presence of Penta-coordinated Sc Sites in MIL-100(Sc).Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study.Calculation and experimental measurement of paramagnetic NMR parameters of phenolic oximate Cu(ii) complexes.17O solid-state NMR spectroscopy of A2B2O7 oxides: quantitative isotopic enrichment and spectral acquisition?Control and prediction of the organic solid state: a challenge to theory and experiment
P2860
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P2860
Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography.
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2016 nî lūn-bûn
@nan
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
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2016年论文
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2016年论文
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name
Combining solid-state NMR spec ...... guide to NMR crystallography.
@en
type
label
Combining solid-state NMR spec ...... guide to NMR crystallography.
@en
prefLabel
Combining solid-state NMR spec ...... guide to NMR crystallography.
@en
P2860
P356
P1476
Combining solid-state NMR spec ...... guide to NMR crystallography.
@en
P2093
David McKay
Sharon E Ashbrook
P2860
P304
P356
10.1039/C6CC02542K
P407
P577
2016-04-27T00:00:00Z