Bazin, Dominique Daudon, Michel Elkaim, Erik Le Bail, Armel and Smrčok, Ĺubomír 2016. Ab initio structure determination of kidney stone potassium quadriurate from synchrotron powder diffraction data, a 150 year problem solved. Comptes Rendus Chimie, Vol. 19, Issue. 11-12, p. 1535.
Batuk, Dmitry Batuk, Maria Abakumov, Artem M. and Hadermann, Joke 2015. Synergy between transmission electron microscopy and powder diffraction: application to modulated structures. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 71, Issue. 2, p. 127.
Zaloga, Aleksandr Burakov, Sergey Semenkin, Eugene and Yakimov, Igor 2015. Research on convergence of multipopulation binary- and real-coded genetic algorithms for solution of crystal structure from X-Ray powder diffraction data. Crystal Research and Technology, Vol. 50, Issue. 9-10, p. 724.
Le Bail, Armel 2014. On two new K2FeF5 forms. Powder Diffraction, Vol. 29, Issue. 01, p. 33.
Palčić, Ana Halasz, Ivan and Bronić, Josip 2014. Crystal structure of copper(ii) citrate monohydrate solved from a mixture powder X-ray diffraction pattern. Powder Diffraction, Vol. 29, Issue. 01, p. 28.
Altomare, Angela Cuocci, Corrado Moliterni, Anna and Rizzi, Rosanna 2013. RAMM: a new random-model-based method for solvingab initiocrystal structure using theEXPOpackage. Journal of Applied Crystallography, Vol. 46, Issue. 2, p. 476.
Altomare, Angela Corriero, Nicola Cuocci, Corrado Moliterni, Anna and Rizzi, Rosanna 2013. The hybrid big bang–big crunch method for solving crystal structure from powder diffraction data. Journal of Applied Crystallography, Vol. 46, Issue. 3, p. 779.
Le Bail, Armel Hansen, Thomas and Crichton, Wilson A. 2013. Tetrapotassium pyrophosphates γ- and δ-K4P2O7. Powder Diffraction, Vol. 28, Issue. 01, p. 2.
Le Bail, Armel Daudon, Michel and Bazin, Dominique 2013. A new compound in kidney stones? Powder X-ray diffraction study of calcium glycinate trihydrate. Acta Crystallographica Section C Crystal Structure Communications, Vol. 69, Issue. 7, p. 734.
Smrčok, Ľubomír Mach, Pavel and Le Bail, Armel 2013. Decafluorocyclohex-1-ene at 4.2 K – crystal structure and theoretical analysis of weak interactions. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 69, Issue. 4, p. 395.
Delori, Amit Friščić, Tomislav and Jones, William 2012. The role of mechanochemistry and supramolecular design in the development of pharmaceutical materials. CrystEngComm, Vol. 14, Issue. 7, p. 2350.
Martineau, Charlotte Cadiau, Amandine Bouchevreau, Boris Senker, Jürgen Taulelle, Francis and Adil, Karim 2012. SMARTER crystallography of the fluorinated inorganic–organic compound Zn3Al2F12·[HAmTAZ]6. Dalton Transactions, Vol. 41, Issue. 20, p. 6232.
Štrukil, Vjekoslav Igrc, Marina D. Fábián, László Eckert-Maksić, Mirjana Childs, Scott L. Reid, David G. Duer, Melinda J. Halasz, Ivan Mottillo, Cristina and Friščić, Tomislav 2012. A model for a solvent-free synthetic organic research laboratory: click-mechanosynthesis and structural characterization of thioureas without bulk solvents. Green Chemistry, Vol. 14, Issue. 9, p. 2462.
Altomare, Angela Cuocci, Corrado Giacovazzo, Carmelo Moliterni, Anna and Rizzi, Rosanna 2011. Advances in theEXPO2009systematic decomposition procedure: an atom-matching-based figure of merit. Journal of Applied Crystallography, Vol. 44, Issue. 3, p. 448.
Le Bail, A. and Smrčok, L’. 2011. Ab initio structure determination of 3,4-diaminopyridin-1-ium dihydrogen phosphate. Powder Diffraction, Vol. 26, Issue. 04, p. 321.
Altomare, Angela Cuocci, Corrado Giacovazzo, Carmelo Moliterni, Anna and Rizzi, Rosanna 2010. The dual-space resolution bias correction algorithm: applications to powder data. Journal of Applied Crystallography, Vol. 43, Issue. 4, p. 798.
Bail, Armel Le 2010. Databases of virtual inorganic crystal structures and their applications. Physical Chemistry Chemical Physics, Vol. 12, Issue. 30, p. 8521.
Gao, Y. and Le Bail, A. 2010. Di-μ-fluoro-bis[aqua-(dimethyl sulfoxide)-trifluorozirconium(IV)]. Powder Diffraction, Vol. 25, Issue. 04, p. 329.
Huq, Ashfia Welberry, Richard and Bozin, Emil 2010. Advances in Structural Studies of Materials Using Scattering Probes. MRS Bulletin, Vol. 35, Issue. 07, p. 520.
Le Bail, A. 2010. Ab initio structure determination of bethanechol chloride. Powder Diffraction, Vol. 25, Issue. 03, p. 229.
The results from a third structure determination by powder diffractometry (SDPD) round robin are discussed. From the 175 potential participants having downloaded the powder data, nine sent a total of 12 solutions (8 and 4 for samples 1 and 2, respectively, a tetrahydrated calcium tartrate and a lanthanum tungstate). Participants used seven different computer programs for structure solution (ESPOIR, EXPO, FOX, PSSP, SHELXS, SUPERFLIP, and TOPAS), applying Patterson, direct methods, direct space methods, and charge flipping approach. It is concluded that solving a structure from powder data remains a challenge, at least one order of magnitude more difficult than solving a problem with similar complexity from single-crystal data. Nevertheless, a few more steps in the direction of increasing the SDPD rate of success were accomplished since the two previous round robins: this time, not only the computer program developers were successful but also some users. No result was obtained from crystal structure prediction experts.
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