Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy.
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Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR CrystallographyEnhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift PredictionsNMR crystallography of enzyme active sites: probing chemically detailed, three-dimensional structure in tryptophan synthaseConverging nuclear magnetic shielding calculations with respect to basis and system size in protein systemsDoes Z' equal 1 or 2? Enhanced powder NMR crystallography verification of a disordered room temperature crystal structure of a p38 inhibitor for chronic obstructive pulmonary disease.A 13C solid-state NMR investigation of four cocrystals of caffeine and theophylline.Ab initio crystal structure prediction of magnesium (poly)sulfides and calculation of their NMR parameters.Can computed crystal energy landscapes help understand pharmaceutical solids?Towards medicinal mechanochemistry: evolution of milling from pharmaceutical solid form screening to the synthesis of active pharmaceutical ingredients (APIs).Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography.31P-dephased, 13C-detected REDOR for NMR crystallography at natural isotopic abundance.13C and 19F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles.An efficient 2D 11B-11B solid-state NMR spectroscopy strategy for monitoring covalent self-assembly of boronic acid-derived compounds: the transformation and unique architecture of bortezomib molecules in the solid state.HIV-1 Capsid Function is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD.Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study.The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids.Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and (13)C solid-state NMR.Conformational and NMR study of some furan derivatives by DFT methods.Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach.Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling.Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.Theoretical predictions suggest carbon dioxide phases III and VII are identical.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.Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy.Unexpected Crystallization Patterns of Zinc Boron Imidazolate Framework ZBIF-1: NMR Crystallography of Integrated Metal-Organic Frameworks.Visualising crystal packing interactions in solid-state NMR: Concepts and applications.Introductory lecture: Mechanochemistry, a versatile synthesis strategy for new materials.Enhancing the resolution of 1H and 13C solid-state NMR spectra by reduction of anisotropic bulk magnetic susceptibility broadening.An NMR-driven crystallography strategy to overcome the computability limit of powder structure determination: a layered aluminophosphate case.(119)Sn MAS NMR and first-principles calculations for the investigation of disorder in stannate pyrochlores.Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5Identifying the intermolecular hydrogen-bonding supramolecular synthons in an indomethacin-nicotinamide cocrystal by solid-state NMRDifference in the structures of alanine tri- and tetra-peptides with antiparallel β-sheet assessed by X-ray diffraction, solid-state NMR and chemical shift calculations by GIPAWSolid-State NMR Applications in the Structural Elucidation of Small MoleculesImpact of cyclic topology: odd–even glass transition temperatures and fluorescence quantum yields in molecularly-defined macrocyclesStructure elucidation of a complex CO-based organic framework material by NMR crystallographyWhewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach
P2860
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P2860
Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
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2010年学术文章
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2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
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name
Powder crystallography by comb ...... solid-state NMR spectroscopy.
@en
Powder crystallography by comb ...... solid-state NMR spectroscopy.
@nl
type
label
Powder crystallography by comb ...... solid-state NMR spectroscopy.
@en
Powder crystallography by comb ...... solid-state NMR spectroscopy.
@nl
prefLabel
Powder crystallography by comb ...... solid-state NMR spectroscopy.
@en
Powder crystallography by comb ...... solid-state NMR spectroscopy.
@nl
P50
P356
P1476
Powder crystallography by comb ...... solid-state NMR spectroscopy.
@en
P2093
Elodie Salager
Robin S Stein
P304
P356
10.1021/JA909449K
P407
P577
2010-03-01T00:00:00Z