Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H 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 PredictionsNew thermoresistant polymorph from CO2 recrystallization of minocycline hydrochloride.The challenging case of the theophylline-benzamide cocrystal.Convergence Properties of Crystal Structure Prediction by Quasi-Random SamplingDoes 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.Ab initio crystal structure prediction of magnesium (poly)sulfides and calculation of their NMR parameters.Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography.13C and 19F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles.A Hybrid Solid-State NMR and Electron Microscopy Structure-Determination Protocol for Engineering Advanced para-Crystalline Optical Materials.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.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.Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.Polymorphs of Theophylline Characterized by DNP Enhanced Solid-State NMR.NMR crystallography: structure and properties of materials from solid-state nuclear magnetic resonance observablesAn optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostaticsRationalization 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.Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals.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.Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR Spectroscopy.14 N Solid-State NMR Spectroscopy of Amino Acids.Natural abundance (14)N and (15)N solid-state NMR of pharmaceuticals and their polymorphs.Quantitative structural constraints for organic powders at natural isotopic abundance using dynamic nuclear polarization solid-state NMR spectroscopy.Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR.High resolution triple resonance micro magic angle spinning NMR spectroscopy of nanoliter sample volumes.Structure elucidation of a complex CO-based organic framework material by NMR crystallographyChemical shifts in molecular solids by machine learningNMR crystallography on paramagnetic systems: solved and open issuesPredicted crystal energy landscapes of porous organic cages
P2860
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P2860
Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年学术文章
@wuu
2013年学术文章
@zh
2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
@yue
2013年學術文章
@zh-hant
name
Powder crystallography of phar ...... lid-state 1H NMR spectroscopy.
@en
Powder crystallography of phar ...... lid-state 1H NMR spectroscopy.
@nl
type
label
Powder crystallography of phar ...... lid-state 1H NMR spectroscopy.
@en
Powder crystallography of phar ...... lid-state 1H NMR spectroscopy.
@nl
prefLabel
Powder crystallography of phar ...... lid-state 1H NMR spectroscopy.
@en
Powder crystallography of phar ...... lid-state 1H NMR spectroscopy.
@nl
P2093
P2860
P50
P356
P1476
Powder crystallography of phar ...... lid-state 1H NMR spectroscopy.
@en
P2093
Hugh P G Thompson
Robin S Stein
Sirena Bassil
Timothy G Cooper
P2860
P304
P356
10.1039/C3CP41095A
P407
P577
2013-03-18T00:00:00Z