Session Overview | |
Location: 221-2 60 2nd floor |
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9:00am - 4:30pm | Workshop - WDQA: Data quality assesment Location: 221-2 Session Chair: Julian Henn |
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10:20am - 12:45pm | SMS-1: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Location: 221-2 Session Chair: Marc de Boissieu Session Chair: Yasushi Ishii |
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10:20am - 10:25am
ID: 1835 / SMS-1: 1 Introduction Oral/poster Introduction to session 10:25am - 10:45am
ID: 1661 / SMS-1: 2 Special Sessions Oral/poster Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: quasicrystals; catalysis; intermetallics. An-Pang Tsai: an exceptional career from quasicrystals to catalysis Univ. Grenoble Alpes, CNRS, Grenoble INP, SIMAP F-38000, Grenoble France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=690
10:45am - 11:15am
ID: 1037 / SMS-1: 3 Special Sessions Invited lecture to session Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: Icosahedral quasicrystals, Tsai-type, Cd-Yb, structure solution Structure of Tsai-type icosahedral quasicrystals Division of Applied Physics, Faculty of Engineering, Hokkaido University, Sapporo, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=691
11:15am - 11:45am
ID: 1244 / SMS-1: 4 Special Sessions Invited lecture to session Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: Catalyst, Quasicrystal, Metallurgy Heritage from Professor An Pang Tsai to the research field of metallic catalysis materials Tohoku University, Sendai, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=692
11:45am - 12:05pm
ID: 1667 / SMS-1: 5 Special Sessions Oral/poster Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: An Pang Tsai, chemical properties, catalytic materials, chemical bonding An Pang Tsai – a chemist Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=693
12:05pm - 12:25pm
ID: 1200 / SMS-1: 6 Special Sessions Invited lecture to session Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: Quasicrystals; Thin Films; C60, Pentacene, Scanning Tunnelling Microscope Epitaxial Thin Films on Tsai-type Quasicrystals The University of Liverpool, Liverpool, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=694
12:25pm - 12:45pm
ID: 1846 / SMS-1: 7 Special Sessions Oral/poster Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: An-Pang Tsai An-Pang Tsai, a scientist, inspirator and friend 1Lund University, Lund, Sweden; 2Lund University, Lund, Sweden External Resource: https://www.xray.cz/iucrv/vidp.asp?id=695
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2:55pm - 5:55pm | SF-1: Software Fayre 1 Location: 221-2 Session Chair: Martin Lutz |
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2:55pm - 3:40pm
ID: 1893 / SF-1: 1 Software Fayre Oral/poster EMDA - Tools for cryoEM map validation MRC Laboratory of Molecular Biology, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=668
3:40pm - 4:25pm
ID: 1894 / SF-1: 2 Software Fayre Oral/poster MStruct - software for MicroStructure analysis by powder diffraction 1MAX IV Laboratory, Lund University, Lund, Sweden; 2Charles University, Faculty of Mathematics and Physics, Prague External Resource: https://www.xray.cz/iucrv/vidp.asp?id=669
4:25pm - 5:10pm
ID: 1895 / SF-1: 3 Software Fayre Oral/poster Advanced tools for charge density refinement/modelling with MoProSuite CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France 5:10pm - 5:55pm
ID: 1896 / SF-1: 4 Software Fayre Oral/poster Software tools for flexibility and symmetry analysis of macromolecules CNRS, Grenoble, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=671
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10:20am - 12:45pm | SF-2: Software Fayre 2 Location: 221-2 Session Chair: Martin Lutz |
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10:20am - 11:05am
ID: 1897 / SF-2: 1 Software Fayre Oral/poster Using next generation ab initio models with AMPLE University of Liverpool, Liverpool, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=672
11:05am - 11:50am
ID: 1899 / SF-2: 2 Software Fayre Oral/poster What literature papers are related to my diffraction dataset? Pydatarecognition - a web project of the IUCr Journals and Columbia University 1Columbia University, New York, USA; 2International Union of Crystallography, Chester, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=673
11:50am - 12:35pm
ID: 1898 / SF-2: 3 Software Fayre Oral/poster SIMBAD: Sequence independent MR University of Liverpool, Liverpool, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=674
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2:45pm - 5:10pm | SMS-2: Exemplary practice in chemical, biological and materials database archiving Location: 221-2 Session Chair: Suzanna Ward Session Chair: Genji Kurisu Invited: Ian Bruno (UK), Stephen Burley (USA) |
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2:45pm - 2:50pm
ID: 1836 / SMS-2: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1341 / SMS-2: 2 Special Sessions Invited lecture to session Special sessions: Exemplary practice in chemical, biological and materials database archiving Keywords: data, community, standards, FAIR, CSD CSD One Million: Reasons why the crystallographic community is exemplary The Cambridge Crystallographic Data Centre, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=696
3:20pm - 3:50pm
ID: 1629 / SMS-2: 3 All topics Invited lecture to session Special sessions: Exemplary practice in chemical, biological and materials database archiving Keywords: Protein Data Bank, Macromolecular Structure, Open Access RCSB Protein Data Bank: Celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D Rutgers, The State University of New Jersey, Piscataway, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=697
3:50pm - 4:15pm
ID: 1332 / SMS-2: 4 Special Sessions Invited lecture to session Special sessions: Exemplary practice in chemical, biological and materials database archiving Keywords: data curation; crystal structures; databases; inorganic chemistry; metalorganic chemistry Behind the scenes - data processing and quality assurance for the ICSD FIZ Karlsruhe - Leibniz-Institut für Informationsinfrastruktur, Eggenstein-Leopoldshafen, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=698
4:15pm - 4:40pm
ID: 1314 / SMS-2: 5 Special Sessions Invited lecture to session Special sessions: Exemplary practice in chemical, biological and materials database archiving Keywords: database, raw data, PXRD, powder diffraction The Full Plate: Benefits of simulated and raw data digital patterns in the Powder Diffraction FileTM International Centre for Diffraction Data, Newtown Square, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=699
4:40pm - 5:05pm
ID: 1637 / SMS-2: 6 Special Sessions Oral/poster Special sessions: Exemplary practice in chemical, biological and materials database archiving Keywords: Protein Data Bank; Cambridge Structural Database; worldwide PDB Protein Data Bank Japan: 20 years and more as the Asian hub for 3D structure and the founding member of the wwPDB Osaka University, Osaka, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=700
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10:20am - 12:45pm | MS-36: Generalizations of crystallographic groups and their applications Location: 221-2 Session Chair: Gregory L McColm Session Chair: Eden Delight Miro Invited: Pavel Kalouguine (France), Martin Cramer Pedersen (Denmark) |
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10:20am - 10:25am
ID: 1765 / MS-36: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 726 / MS-36: 2 Theory, computation, modelling, data, standards Invited lecture to session MS: Generalizations of crystallographic groups and their applications Keywords: hyperbolic geometry, symmetry groups, chemical nets, graph embeddings, minimal surfaces Behind the curve: Generating and analysing nets and tessellations on periodic minimalsurfaces in their universal covering space 1Niels Bohr Institute, University of Copenhagen; 2Department of Food Science, University of Copenhagen; 3School of Chemistry, University of Sydney External Resource: https://www.xray.cz/iucrv/vidp.asp?id=273
10:55am - 11:25am
ID: 1203 / MS-36: 3 Physics and fundamental crystallography Invited lecture to session MS: Generalizations of crystallographic groups and their applications Keywords: aperiodic solids, quasicrystals, matching rules, diffraction, density Flat-branched semisimplicial complexes: a versatile tool for aperiodic solids 1Laboratoire de Physique des Solides, Université Paris-Saclay, Orsay, France; 2Directeur de recherche honoraire, CNRS, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=274
11:25am - 11:45am
ID: 354 / MS-36: 4 Bursary application Oral/poster MS: Generalizations of crystallographic groups and their applications Keywords: local and global color symmetry, coordinated colorings, chromatic groups Coordinated Colorings and their Chromatic Groups 1Southern Luzon State University - Lucena Campus, Lucena City, 4301, Philippines; 2Department of Mathematics and Physics, Central Luzon State University, Science City of Munoz, Nueva Ecija 3120, Philippines; 3Department of Mathematics, Ateneo de Manila University, Quezon City, Metro Manila 1108, Philippines Bibliography
A.K.M. Abila, M.L.A.N. De Las Peñas, and E.C. Taganap. “Local and global color symmetries of a symmetrical pattern”, Acta Crystallographica Section A: Foundations and Advances 75(5). External Resource: https://www.xray.cz/iucrv/vidp.asp?id=275
11:45am - 12:05pm
ID: 978 / MS-36: 5 Theory, computation, modelling, data, standards Oral/poster MS: Generalizations of crystallographic groups and their applications Keywords: magnetic superspace group, superspace symmetry detection, incommensurate, isotropy subgroup Advances in the application of magnetic and non-magnetic superspace-group symmetry Brigham Young University, Physics & Astronomy, Provo, Utah, USA External Resource: https://www.xray.cz/iucrv/vidp.asp?id=276
12:05pm - 12:25pm
ID: 1107 / MS-36: 6 Theory, computation, modelling, data, standards Oral/poster MS: Methods and software developments for magnetic-structure analysis, Generalizations of crystallographic groups and their applications, Crystal structure prediction Keywords: symmetry, magnetic ordering, magnetic groups, neutron diffraction Magnetic modes compatible with the symmetry of crystals University of Warsaw, Warsaw, Poland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=277
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10:20am - 12:45pm | SF-3: Software Fayre 3 Location: 221-2 Session Chair: Martin Lutz Session Chair: Claudia Millán |
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10:20am - 11:05am
ID: 1901 / SF-3: 1 Software Fayre Oral/poster Olex2 OlexSys / Durham University, Durham, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=675
11:05am - 11:50am
ID: 1900 / SF-3: 2 Software Fayre Oral/poster NoSpherA2: non-spherical form factors in Olex2 University of Regensburg, Regensburg, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=676
ID: 1902
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Software Fayre Oral/poster lamaGOET - an interface for quantum crystallography University of Bern, Bern, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=677
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2:55pm - 5:55pm | SF-4: Software Fayre 4 Location: 221-2 Session Chair: Martin Lutz |
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2:55pm - 3:40pm
ID: 1906 / SF-4: 1 Software Fayre Oral/poster Open slot Utrecht University, Utrecht, Netherlands, The 3:40pm - 4:25pm
ID: 1903 / SF-4: 2 Software Fayre Oral/poster Atomic pair distribution function (PDF) in the cloud Columbia University + Brookhaven Lab, New York, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=679
4:25pm - 5:10pm
ID: 1904 / SF-4: 3 Software Fayre Oral/poster Advanced modeling of nanostructure from Atomic Pair Distribution Functions (PDFs) using DiffpyCMI on Windows 10 Columbia University + Brookhaven Lab, New York, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=680
5:10pm - 5:55pm
ID: 1905 / SF-4: 4 Software Fayre Oral/poster Crystallography online by the Bilbao Crystallographic Server 1Karlsruhe Institute of Technology, Karlsruhe, Germany; 2University of the Basque Country, Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=681
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1:45pm - 2:45pm | ECA - SIG-4: ECA - SIG-4 Electron Crystallography Location: 221-2 |
2:55pm - 5:55pm | SF-5: Software Fayre 5 Location: 221-2 Session Chair: Martin Lutz Session Chair: Claudia Millán |
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2:55pm - 3:40pm
ID: 1907 / SF-5: 1 Software Fayre Oral/poster Scipion-ed for electron crystallography Stockholm University, Stockholm, Sweden External Resource: https://www.xray.cz/iucrv/vidp.asp?id=682
3:40pm - 4:25pm
ID: 1908 / SF-5: 2 Software Fayre Oral/poster ConPlot: web-based tool for the visualization of protein contact maps and distograms integrated with other data University of Liverpool, Liverpool, United Kingdom 4:25pm - 5:10pm
ID: 1909 / SF-5: 3 Software Fayre Oral/poster Topological analysis with ToposPro and TopCryst Samara State Technical University, Samara, Russian Federation External Resource: https://www.xray.cz/iucrv/vidp.asp?id=684
5:10pm - 5:55pm
ID: 1910 / SF-5: 4 Software Fayre Oral/poster DISCUS Diffuse Scattering and Structure Simulation 1Oak Ridge National Laboratory, Oak Ridge, United States of America; 2Institute of Condensed Matter Physics, FAU Erlangen-Nürnberg External Resource: https://www.xray.cz/iucrv/vidp.asp?id=685
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2:55pm - 5:55pm | SF-6: Software Fayre 6 Location: 221-2 Session Chair: Martin Lutz Session Chair: Claudia Millán |
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2:55pm - 3:40pm
ID: 1911 / SF-6: 1 Software Fayre Oral/poster AUSPEX: Finding pathologies in macromolecular X-ray data University Hamburg, Hamburg, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=686
3:40pm - 4:25pm
ID: 1912 / SF-6: 2 Software Fayre Oral/poster winPSSP: solving organic materials from powder diffraction Old Dominion University, Williamsburg, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=687
4:25pm - 5:10pm
ID: 1913 / SF-6: 3 Software Fayre Oral/poster Eval15: Intensity integration of area detector images Utrecht University, Utrecht, Netherlands, The External Resource: https://www.xray.cz/iucrv/vidp.asp?id=687
5:10pm - 5:55pm
ID: 1914 / SF-6: 4 Software Fayre Oral/poster Yell: Diffuse scattering analysis in single crystals ETH Zurich, Zurich, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=689
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10:20am - 12:45pm | SMS-7: Hydrogen rich compounds: design, properties & phase transitions at high pressures Location: 221-2 Session Chair: Artem R Oganov Session Chair: Alexander Goncharov Invited: Chris J. Pickard (UK), Dmitry Semenok (Russia) |
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10:20am - 10:25am
ID: 1841 / SMS-7: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1010 / SMS-7: 2 Physics and fundamental crystallography Invited lecture to session MS: Hydrogen rich compounds: design, properties & phase transitions at high pressures Keywords: Superconductivity, Hydrides, computation, theory Computational challenges in the search for better superconducting hydrides University of Cambridge, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=717
10:55am - 11:25am
ID: 633 / SMS-7: 3 Physics and fundamental crystallography Invited lecture to session MS: Hydrogen rich compounds: design, properties & phase transitions at high pressures Keywords: superconductivity, high-pressure, hydrides, diamond anvil cells Room-temperature superconductivity in compressed polyhydrides Skolkovo Institute of Science and Technology, Moscow, Russian Federation External Resource: https://www.xray.cz/iucrv/vidp.asp?id=718
11:25am - 11:55am
ID: 1664 / SMS-7: 4 Chemical crystallography, crystal structures Oral/poster MS: Crystal structure prediction Keywords: Electronegativity, atomic, chemical, Mendeleev number Electronegativity and Mendeleev number: redefinition of two important atomic chemical descriptors Skoltech, Moscow, Russian Federation External Resource: https://www.xray.cz/iucrv/vidp.asp?id=719
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