All Stories

  1. Synthesis, characterization, in silico approach and in vitro antiproliferative activity of RPF151, a benzodioxole sulfonamide analogue designed from capsaicin scaffold

    Article • Journal of Molecular Structure, May 2015, Elsevier

    Dr Jacco van de Streek, Professor Fabio Furlan Ferreira

  2. Structure of Pigment Yellow 181 dimethylsulfoxideN-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, February 2015, International Union of Crystallography

    Dr Jacco van de Streek

  3. One hydrogen bond does not a separation make, or does it? Resolution of amines by diacetoneketogulonic acid

    Article • Chemical Communications, January 2015, Royal Society of Chemistry

    Dr Jacco van de Streek

  4. Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, December 2014, International Union of Crystallography

    Dr Jacco van de Streek

  5. 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 and13C solid-state NMR

    Article • Acta Crystallographica Section C Structural Chemistry, July 2014, International Union of Crystallography

    Dr Jacco van de Streek

  6. Computational pharmaceutical materials science

    Article • Journal of Cheminformatics, March 2014, Springer Science + Business Media

    Dr Jacco van de Streek

  7. Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations

    Article • Acta Crystallographica Section C Crystal Structure Communications, October 2013, International Union of Crystallography

    Professor Jukka Rantanen, Dr Jacco van de Streek

  8. On the correlation between hydrogen bonding and melting points in the inositols

    Article • IUCrJ, October 2013, International Union of Crystallography

    Dr Jacco van de Streek

  9. Complementing High-Throughput X-ray Powder Diffraction Data With Quantum–Chemical Calculations: Application to Piroxicam Form III

    Article • Journal of Pharmaceutical Sciences, November 2012, Elsevier

    Professor Jukka Rantanen, Dr Jacco van de Streek

  10. Reinterpretation of the monohydrate of clarithromycin from X-ray powder diffraction data as a trihydrate

    Article • Acta Crystallographica Section C Crystal Structure Communications, August 2012, International Union of Crystallography

    Dr Jacco van de Streek

  11. Crystal structure prediction of pyridine with four molecules in the asymmetric unit

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2012, International Union of Crystallography

    Dr Jacco van de Streek

  12. Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data

    Article • Acta Crystallographica Section B Structural Science, February 2012, International Union of Crystallography

    Dr Jacco van de Streek, Professor Andreas F.M. Kilbinger

  13. On the high-temperature phase of barbituric acid

    Article • CrystEngComm, January 2012, Royal Society of Chemistry

    Dr Jacco van de Streek

  14. Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

    Article • Acta Crystallographica Section B Structural Science, November 2011, International Union of Crystallography

    Professor Graeme Day, Tejender Thakur, Dr Jacco van de Streek

  15. Dimorphism of the prodrug l‐tyrosine ethyl ester: Pressure–temperature state diagram and crystal structure of phase II

    Article • Journal of Pharmaceutical Sciences, November 2011, Elsevier

    Dr Jacco van de Streek

  16. Validating multiple DFT-D methods for crystal-structure prediction

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2011, International Union of Crystallography

    Dr Jacco van de Streek

  17. Progress in Crystal Structure Prediction

    Article • Chemistry - A European Journal, August 2011, Wiley

    Dr Jacco van de Streek

  18. Die thermodynamisch stabile Form von fester Barbitursäure: das Enol-Tautomer

    Article • Angewandte Chemie, July 2011, Wiley

    Dr Jacco van de Streek

  19. The Thermodynamically Stable Form of Solid Barbituric Acid: The Enol Tautomer

    Article • Angewandte Chemie International Edition, July 2011, Wiley

    Dr Jacco van de Streek

  20. Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation

    Article • CrystEngComm, January 2011, Royal Society of Chemistry

    Dr Jacco van de Streek

  21. Different structural destinations: comparing reactions of [CuBr2(3-Brpy)2] crystals with HBr and HCl gas

    Article • CrystEngComm, January 2011, Royal Society of Chemistry

    Dr Jacco van de Streek

  22. Crystal-structure prediction of pyridine with four independent molecules

    Article • CrystEngComm, January 2011, Royal Society of Chemistry

    Dr Jacco van de Streek

  23. The use of dispersion-corrected DFT calculations to prevent an incorrect structure determination from powder data: the case of acetolone, C11H11N3O3

    Article • Zeitschrift für Kristallographie, January 2011, De Gruyter

    Dr Jacco van de Streek

  24. Mechanistic Insights into a Gas-Solid Reaction in Molecular Crystals: The Role of Hydrogen Bonding

    Article • Angewandte Chemie, October 2010, Wiley

    Dr Jacco van de Streek

  25. Mechanistic Insights into a Gas-Solid Reaction in Molecular Crystals: The Role of Hydrogen Bonding

    Article • Angewandte Chemie International Edition, October 2010, Wiley

    Dr Jacco van de Streek

  26. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

    Article • Acta Crystallographica Section B Structural Science, September 2010, International Union of Crystallography

    Dr Jacco van de Streek

  27. X-ray powder diffraction, solid-state NMR and dispersion-corrected DFT calculations to investigate the solid state structure of 2-ammonio-5-chloro-4-methylbenzenesulfonate

    Article • Zeitschrift für Kristallographie, September 2010, De Gruyter

    Dr Jacco van de Streek

  28. Crystal structure prediction of molecular compounds with d-DFT

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2010, International Union of Crystallography

    Dr Jacco van de Streek

  29. Disorder in mixed crystals ofcis/trans-perinone explained by d-DFT calculations

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2010, International Union of Crystallography

    Dr Jacco van de Streek

  30. Tautomerism from X-ray powder data? The challenging case of CLT acid, C7H8ClNO3S

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2010, International Union of Crystallography

    Dr Jacco van de Streek

  31. Two polymorphs of DAEP anhydrate (C14H16N2O4) from powder diffraction data

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2010, International Union of Crystallography

    Dr Jacco van de Streek

  32. ChemInform Abstract: Morphological Connected Net-Roughening Transition Theory: Application to β-2 Crystals of Triacylglycerols

    Article • ChemInform, May 2010, Wiley

    Dr Jacco van de Streek

  33. Validation of dispersion-corrected density functional theory calculations for the crystal structure prediction of molecular salts: a crystal structure prediction study of pyridinium chloride

    Article • CrystEngComm, January 2010, Royal Society of Chemistry

    Dr Jacco van de Streek

  34. H-bonding schemes of di- and tri-p-benzamides assessed by a combination of electron diffraction, X-ray powder diffraction and solid-state NMR

    Article • CrystEngComm, January 2010, Royal Society of Chemistry

    Dr Jacco van de Streek, Professor Andreas F.M. Kilbinger

  35. Large-scale distributed computing for accelerated structure solution

    Article • Zeitschrift für Kristallographie Supplements, September 2009, De Gruyter

    Dr Jacco van de Streek

  36. Using energy landscapes to determine crystal structures from low-quality experimental data

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2009, International Union of Crystallography

    Dr Jacco van de Streek

  37. Crystal structures of six industrial benzimidazolone pigments from X-ray powder data

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2009, International Union of Crystallography

    Dr Jacco van de Streek

  38. Electron diffraction, X-ray powder diffraction, lattice energy minimisation, and pair distribution function analysis to determine the crystal structures of Pigment Yellow 213, C23H21O9N5

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2009, International Union of Crystallography

    Dr Jacco van de Streek

  39. Rational Modification of the Hierarchy of Intermolecular Interactions in Molecular Crystal Structures by Using Tunable Halogen Bonds

    Article • Chemistry - A European Journal, August 2009, Wiley

    Dr Jacco van de Streek

  40. Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

    Article • Acta Crystallographica Section B Structural Science, March 2009, International Union of Crystallography

    Professor Graeme Day, Tejender Thakur, Dr Jacco van de Streek

  41. Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data

    Article • Acta Crystallographica Section B Structural Science, March 2009, International Union of Crystallography

    Dr Jacco van de Streek

  42. Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C23H21N5O9

    Article • Acta Crystallographica Section B Structural Science, March 2009, International Union of Crystallography

    Dr Jacco van de Streek

  43. Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data

    Article • Acta Crystallographica Section B Structural Science, March 2009, International Union of Crystallography

    Dr Jacco van de Streek

  44. GDASH: a grid-enabled program for structure solution from powder diffraction data

    Article • Journal of Applied Crystallography, March 2009, International Union of Crystallography

    Dr Jacco van de Streek

  45. MDASH: a multi-core-enabled program for structure solution from powder diffraction data

    Article • Journal of Applied Crystallography, March 2009, International Union of Crystallography

    Dr Jacco van de Streek

  46. Structure determinations of three fluorescent organic pigments by powder diffraction and micro-crystal structure analysis

    Article • Zeitschrift für Kristallographie, January 2009, De Gruyter

    Dr Jacco van de Streek

  47. Crystal structure determination of N,N′-1,4-phenylene-bis(3-oxobutanamide) from laboratory powder diffraction data

    Article • Zeitschrift für Kristallographie, January 2009, De Gruyter

    Dr Jacco van de Streek

  48. The First Crystal Structures of Industrial Laked Yellow Pigments Determined by X-ray Powder Diffraction

    Article • Chemistry - A European Journal, November 2008, Wiley

    Dr Jacco van de Streek

  49. Validation of molecular crystal structures using dispersion-corrected DFT

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2008, International Union of Crystallography

    Dr Jacco van de Streek

  50. Structure solution from powder data using a combination of real-space method and Rietveld refinement

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2008, International Union of Crystallography

    Dr Jacco van de Streek

  51. Porous material behaviour in non-porous crystals: a route to chemical reactions

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2008, International Union of Crystallography

    Dr Jacco van de Streek

  52. Polymorphism and structure solution from powder data ofN,N′-1,4-phenylene-bis(3-oxobutanamide)

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2008, International Union of Crystallography

    Dr Jacco van de Streek

  53. Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

    Article • Journal of Applied Crystallography, March 2008, International Union of Crystallography

    Dr Jacco van de Streek

  54. Reversible Gas Uptake by a Nonporous Crystalline Solid Involving Multiple Changes in Covalent Bonding

    Article • Journal of the American Chemical Society, December 2007, American Chemical Society (ACS)

    Dr Jacco van de Streek

  55. Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2007, International Union of Crystallography

    Dr Jacco van de Streek

  56. Solid–gas reactions between 1,3-dimethylbarbituric acid and amines. A structural and spectroscopic study

    Article • New Journal of Chemistry, January 2007, Royal Society of Chemistry

    Lucia Maini, Dr Jacco van de Streek, Professor Dario Braga

  57. Ligand flexibility and framework rearrangement in a new family of porous metal–organic frameworks

    Article • Chemical Communications, January 2007, Royal Society of Chemistry

    Dr Timothy J Prior, Dr Jacco van de Streek

  58. All series of multiple solvates (including hydrates) from the Cambridge Structural Database

    Article • CrystEngComm, January 2007, Royal Society of Chemistry

    Dr Jacco van de Streek

  59. New software for searching the Cambridge Structural Database for solvated and unsolvated crystal structures applied to hydrates

    Article • CrystEngComm, January 2007, Royal Society of Chemistry

    Dr Jacco van de Streek

  60. The crystal structure of Pigment Yellow 181 from laboratory powder diffraction data

    Article • Zeitschrift für Kristallographie - Crystalline Materials, January 2007, De Gruyter

    Dr Jacco van de Streek

  61. DASH: a program for crystal structure determination from powder diffraction data

    Article • Journal of Applied Crystallography, November 2006, International Union of Crystallography

    Dr Jacco van de Streek

  62. Amodiaquinium dichloride dihydrate from laboratory powder diffraction data

    Article • Acta Crystallographica Section E Structure Reports Online, August 2006, International Union of Crystallography

    Dr Jacco van de Streek

  63. Polymorphism of Scyllo-Inositol:  Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs

    Article • Crystal Growth & Design, August 2006, American Chemical Society (ACS)

    Professor Graeme Day, Dr Jacco van de Streek

  64. Searching the Cambridge Structural Database for solvatedvsunsolvated pairs

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2006, International Union of Crystallography

    Dr Jacco van de Streek

  65. Reversible Extrusion and Uptake of HCl Molecules by Crystalline Solids Involving Coordination Bond Cleavage and Formation

    Article • Journal of the American Chemical Society, August 2006, American Chemical Society (ACS)

    Dr Jacco van de Streek

  66. Searching the Cambridge Structural Database for the `best' representative of each unique polymorph

    Article • Acta Crystallographica Section B Structural Science, July 2006, International Union of Crystallography

    Dr Jacco van de Streek

  67. Mercury: visualization and analysis of crystal structures

    Article • Journal of Applied Crystallography, May 2006, International Union of Crystallography

    Dr Jacco van de Streek

  68. Pamoic acid determined from powder diffraction data

    Article • Acta Crystallographica Section E Structure Reports Online, February 2006, International Union of Crystallography

    Dr Jacco van de Streek

  69. Ampicillin trihydrate from synchrotron powder diffraction data

    Article • Acta Crystallographica Section E Structure Reports Online, January 2006, International Union of Crystallography

    Dr Jacco van de Streek

  70. Knowledge-based approaches to crystal design

    Article • CrystEngComm, January 2006, Royal Society of Chemistry

    Dr Jacco van de Streek, Lourdes Infantes

  71. Achieving Polymorphic and Stoichiometric Diversity in Cocrystal Formation:  Importance of Solid-State Grinding, Powder X-ray Structure Determination, and Seeding

    Article • Crystal Growth & Design, November 2005, American Chemical Society (ACS)

    Dr Jacco van de Streek

  72. Searching the Cambridge Structural Database for polymorphs

    Article • Acta Crystallographica Section B Structural Science, September 2005, International Union of Crystallography

    Dr Jacco van de Streek

  73. Rapid structure solution using global optimisation and distributed computing

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2005, International Union of Crystallography

    Dr Jacco van de Streek

  74. GRX: a program to search the CSD for functional group exchanges

    Article • Journal of Applied Crystallography, July 2005, International Union of Crystallography

    Dr Jacco van de Streek

  75. Searching the CSD for polymorphs

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2004, International Union of Crystallography

    Dr Jacco van de Streek

  76. Searching the CSD for polymorphs

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2004, International Union of Crystallography

    Dr Jacco van de Streek

  77. MONTY:  Monte Carlo Crystal Growth on Any Crystal Structure in Any Crystallographic Orientation; Application to Fats

    Article • The Journal of Physical Chemistry A, July 2004, American Chemical Society (ACS)

    Dr Jacco van de Streek

  78. The crystal structure of an unstable polymorph of β-d-allose

    Article • CrystEngComm, January 2004, Royal Society of Chemistry

    Dr Jacco van de Streek

  79. Comparing the Morphology of β- n . n . n with β ‘ - n . n +2. n and β ‘ - n . n . n -2 Triacylglycerol Crystals

    Article • The Journal of Physical Chemistry, June 2003, American Chemical Society (ACS)

    Dr Jacco van de Streek

  80. Morphology of and dislocation movement in n-C40H82 paraffin crystals grown from solution

    Article • Journal of Crystal Growth, March 2003, Elsevier

    Dr Jacco van de Streek

  81. On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2002, International Union of Crystallography

    Dr Jacco van de Streek

  82. On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes

    Article • Acta Crystallographica Section B Structural Science, July 2002, International Union of Crystallography

    Dr Jacco van de Streek

  83. On the irrelevance of electrostatics for the crystal structures and polymorphism of long evenn-alkanes

    Article • Journal of Computational Chemistry, January 2002, Wiley

    Dr Jacco van de Streek

  84. Explanation for the Needle Morphology of Crystals Applied to a β‘ Triacylglycerol

    Article • Crystal Growth & Design, January 2002, American Chemical Society (ACS)

    Dr Jacco van de Streek

  85. A two-dimensional Hartman–Perdok analysis of polymorphic fat surfaces observed with atomic force microscopy

    Article • Surface Science, January 2001, Elsevier

    Dr Jacco van de Streek

  86. Polymorph Prediction of Long-Chain Compounds

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2000, International Union of Crystallography

    Dr Jacco van de Streek

  87. New evidence for β′-2 p.p+2.p triacylglycerol crystal structure

    Article • Journal of the American Oil Chemists Society, February 2000, Wiley

    Dr Jacco van de Streek

  88. Structural analogy between β′ triacylglycerols andn-alkanes. Toward the crystal structure of β′-2 p.p+2.p triacylglycerols

    Article • Journal of the American Oil Chemists Society, November 1999, Wiley

    Dr Jacco van de Streek

  89. The Implication of the Connected Net Topology on the Morphology of β-Monoacid Triacylglycerol Crystals

    Article • The Journal of Physical Chemistry, September 1999, American Chemical Society (ACS)

    Dr Jacco van de Streek