Search-match is possible by EVA (Bruker) combined with the PPDF-1
: a positive identification of your experimental powder pattern with the
calculated pattern of a predicted crystal structure is now equivalent to
an ab initio structure solution, even before indexing. Contact.
Creation of the PPDF
(Predicted Powder Diffraction File) version 1, from > 60.000 PCOD entries.
Contribution to X-EL
2006, Antwerp (School on Structure Determination by the Combination
of X-ray Powder Diffraction and Electron Crystallography), satellite conference
of ECM-23 (23rd European Crystallographic Meeting) (zipped).
Contribution to the "Gordon Conference Style" Workshop : "Global Optimisation
Techniques Applied to the Prediction of Structures, 5-7 July 2006, University
College London (.ppt
Contribution (in French) to EMC3 (Ecole Marocaine de Cristallographie
- 3), Agadir, Morocco (8-12 May, 2006). PowerPoint file,
MS Word file
and see a few pictures.
The version 2.00 is more user friendly and allows for the modelling of
larger structures (up to 192 cations like in faujasite). New satellite
software allow for the analysis of the (sometimes) huge lists of predicted
inorganic crystal structures.
now driven by a Windows GUI. It can locate up to 6 independent molecules
by Monte Carlo from powder diffraction data. Torsion angles are automatically
located and possibly varied (recent developments sponsored by the DuPont
Company) - GNU Public License
Contributions to the Sixth International School
and Workshop of Crystallography, 22-27 January 2000, Ismailia, Egypt :
1 and conference 2