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Search Mirrors : FR1-UK-FR2 Tutorials Museum PowBase Conferences Public Domain SDPD Forum SDPD-Database SDPD Round Robin Rietveld_l Archives VRML/STRUVIR ARIT/ARITVE RMCAW95 ESPOIR GRINSP Xtal Links Eccentric Webcam More CV Hits Overview Service offer Citations ISI ARRED Statistics	What's new ? 2021 TUTORIAL for UPLOADING CIFs IN COD 2020 The Crystallography Horror Museum Structures not in COD because they are crazy 2019 New Yahoo discussion group opened about the Crystallography Open Database (COD) https://groups.yahoo.com/neo/groups/C-O-D ------------- SHORTER, a Monte Carlo code for trying (and failing) to solve the Eternity II puzzle in 2007 now released ------------- Finally a crystal structure for the JCPDS card 48-0083 : Acta Crystallographica Section C: Structural Chemistry, 2019, Volume C75, pages 61-64 2018 Renaming the Rietveld method or not, discussion and poll after the van Laar & Schenk paper Predictions by GRINSP : 1D, 2D and 3D silica predicted models extracted from the PCOD 2D and 3D titanosilicates 0D, 1D, 2D and 3D boron oxides (B₂O₃) 1D, 2D and 3D vanadium oxides (V₂O₅) 0D, 1D, 2D and 3D borovanadates (B₂O₃/V₂O₅) 0D, 1D, 2D and 3D aluminoborates 1D, 2D and 3D borosilicates 2015 Retirement... 2014 COD (crystallography Open Database) to more than 300000 entries. 2013 SDPD Mailing List Archive 2010 COD (crystallography Open Database) to more than 100000 entries. Paper about databases of virtual inorganic crystal structures in a PCCP thematic issue (solid state and cluster structure prediction). New B₂O₃ predictions, 5118 models with framework density > 20 as described in the above paper. To be added to the 768 B₂O₃ models already in the PCOD 2009 update. 2009 Update of the PCOD/P2D2 (predicted crystal structures and powder patterns) to more than 1.000.000 entries which can be used for search-matching powder patterns by EVA. Recent open access paper regarding COD/PCOD developments was published in Journal of Applied Crystallography. 2008 Contributions to the XXI IUCr Meeting, 23-31 August 2008, Osaka, Japan Contribution to the CECAM workshop : Energy Landscape of Solids: from (hypothetical) topologies to material properties, 22-25 July 2008, Lausanne, Switzerland Contribution to CAC-3 (3rd Crystallography Algerian Congress), 20-22 April 2008, Oran, Algeria PCOD (Predicted Crystallography Open Database) 2008 update : > 100 000 entries P2D2 (Predicted Powder Diffraction Database) 2008 update : > 100 000 entries Files for EVA (Bruker) SDPDRR-3 : Structure Determination by Powder Diffractometry Round Robin 3. Starting February 1st, 2008, deadline April 30, 2008 - best wishes. 2007 Latin American Workshop on Applications of Powder Diffraction, April 16-20, 2007, Campinas, Brazil. Pictures and contributions. Search-match is possible by EVA (Bruker) combined with the P2D2-1 : 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 P2D2 (Predicted Powder Diffraction Database) version 1, from > 60.000 PCOD entries. PCOD update with 58.500 new hypothetical models 2006 McMaille version 4, parallelized for multi core processors New GRINSP version, parallelized for dual core processors Contributions to XX Conference on Applied Crystallography, Wisla, Poland, 11-14 September 2006 Contributions to EPDIC-10, 1-4 September 2006, Geneva 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 or zipped) Paper about hypothetical AlF₃ crystal structures 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. GRINSP update. 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. Contribution (in French) to the "Rencontres Scientifiques Soleil/LLB (March 2-3, 2006). Talk about "Progress in Structure Determination by Powder Diffractometry" (.ppt or zipped) PCOD update with > 1000 titanosilicates 2005 Contributions to IUCr XX, Florence: talk about GRINSP (.ppt) and poster about COD and PCOD (.ppt). See a few pictures Sign the Petition for Open Data in Crystallography Contribution to CAC2 *Contribution to the Open Access tendency at IUCr (not cheap : 800 USD...) J. Appl. Cryst.* 38, 389-395. (about GRINSP) 2004 Contributions to ESCA-9, Assiut, Egypt, 2 November - 2 December 2004. Contributions to EMC2 (Ecole Marocaine de Cristallographie), El Jadida, Morocco, 10-14 May 2004 - PowerPoint files : part 1 (or zipped) and part 2 (or zipped) - demonstrations as a MS Word file (or zipped) and see a few pictures. Powder Diffraction Indexing Benchmarks. A subset of the COD stores atomic coordinates of predicted crystal structure : the PCOD New Monte Carlo code for inorganic structure prediction : GRINSP 2003 See the new UPPW service (Unindexed Powder Pattern of the Week). Contribution to SSPD03, Stara Lesna, Slovakia, 14-19 September 2003 (PowerPoint or zipped Powerpoint file, abstract in PDF). See also some pictures. Answer from the IUCr to the COD asking for permission to give a link to their CIFs Contribution to ECM-21, Durban, South Africa, 24-29 August 2003 (PowerPoint or zipped PowerPoint file). See also a few pictures. Contribution to AFC-2003, Caen, France, 7-10 July 2003 - in French (PowerPoint or zipped Power Point file) Contribution to CONCIM 2003, Bonn, Germany, 8-12 April 2003 (PowerPoint or zipped PowerPoint file). Paper sent to electonic storage ArXiv/HAL/CPS. The Crystallography Open Database : The COD. 2002 McMaille : A new powder pattern indexing software by Monte Carlo or grid search in pseudo direct space. SDPDRR-2 : The second Structure Determination by Powder Diffractometry Round Robin - Starting September 9th, 2002. More than you ever wanted to know about the Le Bail method Search-Match Round Robin - Results available Contribution to SIZE-STRAIN III, Analysis of microstructure and residual stress by diffraction methods, December 2-5, 2001, Trento, Italy. PDF file. 2001 Contributions to ECM-20, Krakow, Poland, August 25-31, 2001 : Conference 1 about the SDPD Internet Course (html, zipped power-point file), and conference 2 about amorphous structure modelling (html, zipped power-point file) - See also a few pictures List of > 300 minerals with unknown crystal structure Trends in SDPD activity ESPOIR version for parallel computing (Florent Calvayrac) Most cited papers from Le Mans (ISI source) Most cited papers about Powder Diffraction (ISI source) Rapport CNRS "à deux ans" 1999-2001 2000 Contributions to the Chemistry Preprint Server Liste de discussion : REcherche SCIentifique Française (RESCIF) A new tutorial for speeding up ESPOIR use Contribution to the Size/Strain Round Robin with program ARIT K-alpha : believe your eyes or trust mathematics Contributions to EPDIC-7, Barcelona, 20-23 May 2000 : poster 1 (or preprint) and poster 2 (or preprint) ESPOIR 3.50 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 : conference 1 and conference 2 1999 CrySoCoM : Crystallography Source Code Museum PowBase : a free-access database of raw powder patterns SDPD Internet Course : learn to determine a crystal structure from powder diffraction data Webcam of the University of Maine, Sciences Faculty Contributions to IUCr XVIIIth, Glasgow, Scotland : Workshop on structure solution from powder data, computer Fayre, and poster Contribution to the Kunming (China) workshop on structure determination and refinement from powder data In french : Succès-échecs, des dossiers gagnants, ou perdants, ou même gagnants-perdants ! N'hésitez plus à contribuer.** New Reverse Monte Carlo code for ab initio structure determination from powder diffraction data : ESPOIR 0.9 and then ESPOIR 1.0, and now ESPOIR 2.0 allowing molecule location Personal research report for 1995-99 as MS Word 97 .doc files, zipped, in french, of course Birth of the SDPD Mailing List Authors versus number of Rietveld-refined structures in ICSD and the sub-populations working with neutrons, conventional X-ray and synchrotron radiation Authors versus number of structures in ICSD (first 1000, or all) This Web site mirrored in Australia 1998 The Rietveld Mailing List archives are available, searchable by keywords Discuss about Structure Determination by Powder Diffractometry using the SDPD Forum In french : Comment mettre en ligne une petite base de données Search among the Fluoride Lab's ~600 publications New web site created in the USA Contribution to the First International Conference on Inorganic Materials, Versailles Contribution to ECSOC-2 Preliminary report on the SDPD Round Robin at ECM-18, Prague Contribution to ECM-18, Prague Contribution to the 47th Annual Denver X-ray Conference, Colorado Springs Structure Determination by Powder Diffractometry Round Robin (SDPDRR) ARIT is available (very old and obsolete Rietveld method software) This site mirrored in England The Researcher's Breviary : an automatic translation from an hilarious french document, using Altavista ! No correction from the raw translation, expecting it to be more fun (?-) HKLGEN : Win95 software for [hkl, d(hkl), 2-theta] generation from cell parameters and space group Search the whole site by keywords with Altavista-like user interface ARRED : Academic Research Rare Expert Directory, add yourself if you expect external collaboration 1997 Are you listed by ISI among the 10858 most cited chemists ? See also the most cited french chemists or search by author name. Finally, try the 1120 most cited physicists NOCHAOS : Win 95 software building quickly configuration files for Reverse Monte Carlo Modelling RMCAW95 : Win 95 executables of RMCA, RANDOM, MOVEOUT and CRYSTAL Contribution to ACA'97, StLouis GLASSVIR : Win 95 software creating VRML files of RMCA output for 3D visualization Contribution to the RMC Modelling Internet Conference 1997 Jeu des caricatures (infrench) Tutorial for Ab initio structure determination from powder diffraction data t-AlF₃, molecule of the month TREOR, ITO13 and DICVOL for Win95, with possible zeropoint correction ERACEL : Win95 software refining cell parameters 1996 STRUVIR : Win 95 software creating VRML files for crystal structure 3D visualization VRML and crystallography Contribution to IUCr XVII, Seattle, 1996 6-connected 3D nets Université du Maine virtuelle(infrench) Rapport d'activités (infrench) SHELX76 for Win95 libi77.lib and libf77.lib compiled for using f2c under Win95 with MSVC++2.0 1995 ARITVE : Win95 software for amorphous structure modelling based on the Rietveld method SDPD-D : Structure Determination from Powder Diffraction - Database OVERLAP : Win95 software selecting reflections during a SDPD ICDD and Rietveld method 1994 Powder diffractometers and Rietveld method Bréviaire du chercheur (infrench) Copyright © 1994-2021 - Armel Le Bail