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Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR CrystallographyReinterpretation of the monohydrate of clarithromycin from X-ray powder diffraction data as a trihydrate.Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).Ligand flexibility and framework rearrangement in a new family of porous metal-organic frameworks.Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data.Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data.Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data.Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculations: Application to piroxicam form III.Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-DTowards crystal structure prediction of complex organic compounds--a report on the fifth blind test.Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory.Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.On the correlation between hydrogen bonding and melting points in the inositols.Mechanistic insights into a gas-solid reaction in molecular crystals: the role of hydrogen bonding.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.Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations.Dimorphism of the prodrug L-tyrosine ethyl ester: pressure-temperature state diagram and crystal structure of phase II.Reversible gas uptake by a nonporous crystalline solid involving multiple changes in covalent bonding.Local structure in the disordered solid solution of cis- and trans-perinones.Reversible extrusion and uptake of HCl molecules by crystalline solids involving coordination bond cleavage and formation.Progress in crystal structure prediction.Searching the Cambridge Structural Database for polymorphs.One hydrogen bond does not a separation make, or does it? Resolution of amines by diacetoneketogulonic acid.Mercury CSD 2.0– new features for the visualization and investigation of crystal structuresElectron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C23H21N5O9How many ritonavir cases are there still out there?DASH: a program for crystal structure determination from powder diffraction dataOn the high-temperature phase of barbituric acidPolymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two PolymorphsAmodiaquinium dichloride dihydrate from laboratory powder diffraction dataA jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction dataRational Modification of the Hierarchy of Intermolecular Interactions in Molecular Crystal Structures by Using Tunable Halogen BondsH-bonding schemes of di- and tri-p-benzamides assessed by a combination of electron diffraction, X-ray powder diffraction and solid-state NMRSearching the Cambridge Structural Database for the 'best' representative of each unique polymorphOn the influence of thermal motion on the crystal structures and polymorphism of even n-alkanesOn the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanesThe first crystal structures of industrial laked yellow pigments determined by X-ray powder diffraction
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description
hulumtues
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researcher
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wetenschapper
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հետազոտող
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name
Jacco van de Streek
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Jacco van de Streek
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Jacco van de Streek
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Jacco van de Streek
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Jacco van de Streek
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type
label
Jacco van de Streek
@ast
Jacco van de Streek
@en
Jacco van de Streek
@es
Jacco van de Streek
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Jacco van de Streek
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prefLabel
Jacco van de Streek
@ast
Jacco van de Streek
@en
Jacco van de Streek
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Jacco van de Streek
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Jacco van de Streek
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P1053
B-3164-2012
P106
P21
P2798
P31
P3829
P496
0000-0002-3026-4213