Conference Agenda

Session Overview
Location: 221-2 60 2nd floor

Date: Saturday, 14/Aug/2021
9:00am - 4:30pm	Workshop - WDQA: Data quality assesment Location: 221-2 Session Chair: Julian Henn Website

Date: Sunday, 15/Aug/2021
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 Introduction
	10:20am - 10:25am Introduction to session Marc de Boissieu, Yasushi Ishii 10:25am - 10:45am An-Pang Tsai: an exceptional career from quasicrystals to catalysis Marc de Boissieu 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 Structure of Tsai-type icosahedral quasicrystals Hiroyuki Takakura 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 Heritage from Professor An Pang Tsai to the research field of metallic catalysis materials Satoshi KAMEOKA Tohoku University, Sendai, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=692 11:45am - 12:05pm An Pang Tsai – a chemist Yuri Grin 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 Epitaxial Thin Films on Tsai-type Quasicrystals Hem Raj Sharma, Sam Coates, Sanger Hars, Ronan McGrath The University of Liverpool, Liverpool, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=694 12:25pm - 12:45pm An-Pang Tsai, a scientist, inspirator and friend Sven Lidin¹, Julia Maria Hübner² ¹Lund University, Lund, Sweden; ²Lund University, Lund, Sweden External Resource: https://www.xray.cz/iucrv/vidp.asp?id=695
2:55pm - 5:55pm	SF-1: Software Fayre 1 Location: 221-2 Session Chair: Martin Lutz http://www.cryst.chem.uu.nl/lutz/
	2:55pm - 3:40pm EMDA - Tools for cryoEM map validation Rangana Sanjeewa Warshamanage MRC Laboratory of Molecular Biology, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=668 3:40pm - 4:25pm MStruct - software for MicroStructure analysis by powder diffraction Zdeněk Matěj¹, Milan Dopita² 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 Advanced tools for charge density refinement/modelling with MoProSuite Christian Jelsch, Benoit Guillot CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France 5:10pm - 5:55pm Software tools for flexibility and symmetry analysis of macromolecules Sergei Grudinin CNRS, Grenoble, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=671

Date: Monday, 16/Aug/2021
10:20am - 12:45pm	SF-2: Software Fayre 2 Location: 221-2 Session Chair: Martin Lutz http://www.cryst.chem.uu.nl/lutz/
	10:20am - 11:05am Using next generation ab initio models with AMPLE Adam James Simpkin University of Liverpool, Liverpool, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=672 11:05am - 11:50am What literature papers are related to my diffraction dataset? Pydatarecognition - a web project of the IUCr Journals and Columbia University Martin Karlsen¹, Berrak Ozer¹, Peter Raymond Strickland², Simon Westrip², Nicola Ashcroft², Brian McMahon², David Holden², Song Sang Koh², Simon J. L. Billinge¹ 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 SIMBAD: Sequence independent MR Adam James Simpkin University of Liverpool, Liverpool, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=674
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) Introduction
	2:45pm - 2:50pm Introduction to session Suzanna Ward, Genji Kurisu 2:50pm - 3:20pm CSD One Million: Reasons why the crystallographic community is exemplary Ian Bruno, Natalie Johnson, Matthew Lightfoot, Suzanna Ward The Cambridge Crystallographic Data Centre, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=696 3:20pm - 3:50pm RCSB Protein Data Bank: Celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D Stephen K. Burley 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 Behind the scenes - data processing and quality assurance for the ICSD Annett Steudel, Stephan Rühl FIZ Karlsruhe - Leibniz-Institut für Informationsinfrastruktur, Eggenstein-Leopoldshafen, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=698 4:15pm - 4:40pm The Full Plate: Benefits of simulated and raw data digital patterns in the Powder Diffraction File^TM Stacy Gates-Rector, Thomas Blanton, Vesna Bosnic, Soorya Kabekkodu, Justin Blanton 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 Protein Data Bank Japan: 20 years and more as the Asian hub for 3D structure and the founding member of the wwPDB Genji Kurisu Osaka University, Osaka, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=700

Date: Tuesday, 17/Aug/2021
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) Introduction
	10:20am - 10:25am Introduction to session Gregory L McColm, Eden Delight Miro 10:25am - 10:55am Behind the curve: Generating and analysing nets and tessellations on periodic minimalsurfaces in their universal covering space Martin Cramer Pedersen¹, Jacob J. K. Kirkensgaard^1,2, Stephen T. Hyde³ 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 Flat-branched semisimplicial complexes: a versatile tool for aperiodic solids Pavel Kalugin¹, André Katz² 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 Coordinated Colorings and their Chromatic Groups Agatha Kristel M. Abila¹, Eduard C. Taganap², Ma. Louise Antonette N. De las Peñas³ 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 External Resource: https://www.xray.cz/iucrv/vidp.asp?id=275 11:45am - 12:05pm Advances in the application of magnetic and non-magnetic superspace-group symmetry Branton J Campbell, Harold T Stokes Brigham Young University, Physics & Astronomy, Provo, Utah, USA External Resource: https://www.xray.cz/iucrv/vidp.asp?id=276 12:05pm - 12:25pm Magnetic modes compatible with the symmetry of crystals Radoslaw Przenioslo, Piotr Fabrykiewicz, Izabela Sosnowska University of Warsaw, Warsaw, Poland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=277

Date: Wednesday, 18/Aug/2021
10:20am - 12:45pm	SF-3: Software Fayre 3 Location: 221-2 Session Chair: Martin Lutz Session Chair: Claudia Millán http://www.cryst.chem.uu.nl/lutz/
	10:20am - 11:05am Olex2 Horst Puschmann OlexSys / Durham University, Durham, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=675 11:05am - 11:50am NoSpherA2: non-spherical form factors in Olex2 Florian Kleemiss University of Regensburg, Regensburg, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=676 lamaGOET - an interface for quantum crystallography Lorraine Andrade Malaspina University of Bern, Bern, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=677
2:55pm - 5:55pm	SF-4: Software Fayre 4 Location: 221-2 Session Chair: Martin Lutz http://www.cryst.chem.uu.nl/lutz/
	2:55pm - 3:40pm Open slot Martin Lutz Utrecht University, Utrecht, Netherlands, The 3:40pm - 4:25pm Atomic pair distribution function (PDF) in the cloud Simon Billinge 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 Advanced modeling of nanostructure from Atomic Pair Distribution Functions (PDFs) using DiffpyCMI on Windows 10 Simon Billinge 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 Crystallography online by the Bilbao Crystallographic Server Gemma de la Flor Martin¹, Mois I. Aroyo² ¹Karlsruhe Institute of Technology, Karlsruhe, Germany; ²University of the Basque Country, Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=681

Date: Thursday, 19/Aug/2021
1:45pm - 2:45pm	ECA - SIG-4: ECA - SIG-4 Electron Crystallography Location: 221-2 Link
2:55pm - 5:55pm	SF-5: Software Fayre 5 Location: 221-2 Session Chair: Martin Lutz Session Chair: Claudia Millán http://www.cryst.chem.uu.nl/lutz/
	2:55pm - 3:40pm Scipion-ed for electron crystallography Viktor E. G. Bengtsson Stockholm University, Stockholm, Sweden External Resource: https://www.xray.cz/iucrv/vidp.asp?id=682 3:40pm - 4:25pm ConPlot: web-based tool for the visualization of protein contact maps and distograms integrated with other data Filomeno Sanchez Rodriguez University of Liverpool, Liverpool, United Kingdom 4:25pm - 5:10pm Topological analysis with ToposPro and TopCryst Vladislav A. Blatov Samara State Technical University, Samara, Russian Federation External Resource: https://www.xray.cz/iucrv/vidp.asp?id=684 5:10pm - 5:55pm DISCUS Diffuse Scattering and Structure Simulation Thomas Proffen¹, Reinhard Neder² 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

Date: Friday, 20/Aug/2021
2:55pm - 5:55pm	SF-6: Software Fayre 6 Location: 221-2 Session Chair: Martin Lutz Session Chair: Claudia Millán http://www.cryst.chem.uu.nl/lutz/
	2:55pm - 3:40pm AUSPEX: Finding pathologies in macromolecular X-ray data Yunyun Gao University Hamburg, Hamburg, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=686 3:40pm - 4:25pm winPSSP: solving organic materials from powder diffraction SILVINA PAGOLA Old Dominion University, Williamsburg, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=687 4:25pm - 5:10pm Eval15: Intensity integration of area detector images Martin Lutz Utrecht University, Utrecht, Netherlands, The External Resource: https://www.xray.cz/iucrv/vidp.asp?id=687 5:10pm - 5:55pm Yell: Diffuse scattering analysis in single crystals Arkadiy Simonov ETH Zurich, Zurich, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=689

Date: Saturday, 21/Aug/2021
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) Introduction
	10:20am - 10:25am Introduction to session Artem R Oganov, Alexander Goncharov 10:25am - 10:55am Computational challenges in the search for better superconducting hydrides Christopher James Pickard University of Cambridge, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=717 10:55am - 11:25am Room-temperature superconductivity in compressed polyhydrides Dmitrii Semenok Skolkovo Institute of Science and Technology, Moscow, Russian Federation External Resource: https://www.xray.cz/iucrv/vidp.asp?id=718 11:25am - 11:55am Electronegativity and Mendeleev number: redefinition of two important atomic chemical descriptors Artem R Oganov Skoltech, Moscow, Russian Federation External Resource: https://www.xray.cz/iucrv/vidp.asp?id=719