Session Overview |
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9:00am - 9:50am | KN-7: Electron crystallography of molecular crystals Location: Terrace 2A Session Chair: Václav Petříček Lukáš Palatinus |
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Electron crystallography of molecular crystal Institute of Physics of the CAS, Prague, Czech Republic External Resource: https://www.xray.cz/iucrv/vidp.asp?id=63
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9:00am - 9:50am | KN-8: Order and disorder in metal-ion battery materials Location: Terrace 2B Session Chair: Radovan Cerny Artem Abakumov |
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Order and disorder in metal-ion battery materials Skolkovo Institute of Science and Technology, Moscow, Russian Federation External Resource: https://www.xray.cz/iucrv/vidp.asp?id=64
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9:00am - 9:50am | KN-9: Crystalline sponge, metal-organic assembles Location: Club A Session Chair: Masaki Kawano Makoto Fujita |
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Crystalline Sponge Method: Recent Updates and Applications The University of Tokyo, School of Engineering, Tokyo, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=65
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9:50am - 10:20am | Morning break 2: Exhibition, posters, coffee/tea Location: Exhibition and poster area |
10:20am - 12:45pm | MS-17: Automation in bio-crystallography: tools, perspectives and applications Location: Club A Session Chair: Santosh Panjikar Session Chair: Melanie Vollmar Invited: Katherine McAuley (UK), Jose Marquez (France) |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
Online Crystallography: Automated, Remote Controlled Protein-to-Structure Pipelines for Drug Design European Molecular Biology Laboratory, Grenoble, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=147
10:55am - 11:25am
Automated data collection at the Swiss Light Source macromolecular crystallography beamlines Paul Scherrer Institut, Villigen, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=148
11:25am - 11:45am
Fully automated data collection and remote access in macromolecular crystallography beamlines at the Photon Factory, Japan 1Structural Biology Research Center, Institute of Materials Structure Science, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki, Japan; 2School of High Energy Accelerator Science, The Graduate University for Advanced Studies, 1-1 Oho, Tsukuba, Ibaraki, Japan; 3Mechanical Engineering Center, Applied Research Laboratory, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=149
11:45am - 12:05pm
Millisecond Time-Resolved Crystallography using Film Mixing and Plunge Cooling 1Cornell University, Ithaca NY, United States of America; 2University of Waterloo, Waterloo ON, Canada External Resource: https://www.xray.cz/iucrv/vidp.asp?id=150
12:05pm - 12:25pm
Automated ML-based sample centering for macromolecular X-ray crystallography with MXAimbot MAX IV Laboratory, Lund, Sweden External Resource: https://www.xray.cz/iucrv/vidp.asp?id=151
12:25pm - 12:45pm
xia2.multiplex: a multi-crystal data analysis pipeline Diamond Light Source Ltd, Oxfordshire, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=151
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10:20am - 12:45pm | MS-18a: Phase transitions in complex materials (structure and magnetism) I Location: Terrace 2B Session Chair: Yuichi Shimakawa Session Chair: Alexandra Gibbs Invited: Midori Amano Patino (Japan), Patrick Woodward (USA) |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
Phase Transitions in Hybrid Layered Halide Perovskites – Hydrogen Bonding Meets Octahedral Tilting Ohio State University, Columbus, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=153
10:55am - 11:25am
Complex A-site magnetism in quadruple perovskite materials 1ICR, Kyoto University, JP; 2Hakubi Center for Advanced Research, Kyoto University, JP; 3Institute of Materials Structure Science, KEK, JP; 4ISIS Neutron and Muon Source, UK; 5Department of Physics, University of Oxford, UK; 6CSEC, The University of Edinburgh, UK External Resource: https://www.xray.cz/iucrv/vidp.asp?id=154
11:25am - 11:45am
Charge order-disorder crossover and Co-O bond anomalies in the Co3O2BO3 ludwigite 1quot;Gleb Wataghin" Institute of Physics, University of Campinas (UNICAMP), Campinas, São Paulo, 13083-859, Brazilb Wataghin” Institute of Physics, University of Campinas (UNICAMP); 2Instituto de Física, Universidade Federal Fluminense, Campus da Praia Vermelha, Niterói, RJ, 24210-346, Brazil; 3European Synchrotron Radiation Facility, 38043 Grenoble, France; 4Instituto de Física, Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS, 90040-060, Brazil; 5Institut Laue Langevin, 38042 Grenoble, France; 6Institut Néel / CNRS-UJF, 38042 Grenoble, France; 7Departamento de Física , Universidade Federal de Minas Gerais, Belo Horizonte, MG, 31270-901, Brazil External Resource: https://www.xray.cz/iucrv/vidp.asp?id=155
11:45am - 12:05pm
Competition between spin-orbit coupling and molecular orbital crystal in pyrochlore ruthenate In2Ru2O7 1ISIS Neutron and Muon Source, Didcot, United Kingdom; 2Max Planck Institute for Solid State Research, Stuttgart, Germany; 3Institute for Functional Matter and Quantum Technologies, University of Stuttgart, Stuttgart, Germany; 4School of Chemistry, University of St Andrews, St Andrews, United Kingdom; 5Department of Physics, University of Tokyo, Tokyo, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=156
12:05pm - 12:25pm
Cation order and magnetic behaviour in mixed metal bismuth scheelite Bi3FeMo2O12 1School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia; 2Department of Chemistry & Biochemistry, University of South Carolina, 1212 Greene Street, Columbia, SC 29208; 3Australian Centre for Neutron Scattering, ANSTO, New Illawarra Road, Lucas Heights NSW 2234, Australia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=157
12:25pm - 12:45pm
Correlated disorder-to-order crossover in the local structure of KxFe2-ySe2-zSz superconductor 1Brookhaven National Laboratory, Upton, NY, United States of America; 2IESL FORTH, Heraklion, Greece; 3University of Erlangen-Nuremberg, Erlangen, Germany.; 4Oak Ridge National Laboratory, Oak Ridge, TN, United States External Resource: https://www.xray.cz/iucrv/vidp.asp?id=158
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10:20am - 12:45pm | MS-19: Crystal structures of pharmaceutical and organic compounds from electron diffraction Location: Terrace 2A Session Chair: Ute Kolb Session Chair: Petr Brazda Invited: Enrico Mugnaioli (Italy), Brent Nannega (USA) |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
Combining MicroED and GIWAXS for determining structure and orientation of organic semiconductor thin films Arizona State University, Tempe, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=159
10:55am - 11:25am
Strategies for structure solution of small-molecule organics by 3D ED using a small beam 1Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Piazza San Silvestro 12, Pisa 56127, Italy; 2NanoMEGAS SPRL, Rue Émile Claus 49 bte 9, Brussels1050, Belgium External Resource: https://www.xray.cz/iucrv/vidp.asp?id=160
11:25am - 11:45am
The crystal structure determination of an organic dye with triclinic symmetry by electron diffraction 1LENS, MIND/IN2UB, University of Barcelona, Barcelona, Catalonia; 2Institut für Angewandte Geowissenschaften, Technische Universität Darmstadt, Darmstadt, Germany; 3Fyzikální Ústav, Akademie vĕd České Republiky, Prague, Czech Republic; 4NanoMegas SPRL, Brussels, Belgium; 5Institut für Anorganische Chemie und Analytische Chemie, Goethe-Universität Frankfurt, Frankfurt, Germany; 6Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universität Mainz, Mainz, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=161
11:45am - 12:05pm
Refinement with multipolar scattering factors Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Poland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=162
12:05pm - 12:25pm
Improving data quality for 3D electron diffraction (3DED) by Gatan Image Filter Stockholm University, Stockholm, Sweden External Resource: https://www.xray.cz/iucrv/vidp.asp?id=163
12:25pm - 12:45pm
3D electron diffraction: a dedicated device for structural elucidation of nanocrystalline particles ELDICO Scientific AG, 5234 Villigen, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=164
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10:20am - 12:45pm | MS-20: Dynamic frameworks Location: Club C Session Chair: Christopher SUMBY Session Chair: Michael John Zaworotko Invited: Hoi Ri Moon (Republic of Korea), Yao Chen (China) |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
Flexible Metal-Organic Frameworks for Hydrogen Isotope Separation Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan, Korea, Republic of (South Korea) External Resource: https://www.xray.cz/iucrv/vidp.asp?id=172
10:55am - 11:25am
Novel composite platform: Biomolecules-incorporation for biocatalysis, separation and biopharmaceutical formulations Nankai University, Tianjin, China, People's Republic of External Resource: https://www.xray.cz/iucrv/vidp.asp?id=173
11:25am - 11:45am
Dynamic frameworks: the role of non-covalent interactions University of Cape Town, Cape Town, South Africa External Resource: https://www.xray.cz/iucrv/vidp.asp?id=174
11:45am - 12:05pm
Synthesis and structural properties of isostructural Zn(II) M12L8 poly-[n]-catenane using the 2,4,6-tris(4-pyridyl)benzene (TPB) ligand Politecnico di Milano, Milan, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=175
12:05pm - 12:25pm
Cocrystallization, high pressure/low temperature behaviour and vapochromism in a family of aurophilic copper-gold supramolecular networks. 1Department of Chemistry, Università di Torino, Via Pietro Giuria 7, 10125 Torino, Italy; 2Department of Earth sciences, University of Torino, Via Valperga Caluso 35, 10125, Turin, Italy; 33Dipartimento di Scienze Chimiche, della Vita e della Sostenibilità Ambientale, Università di Parma, Viale G. P. Usberti 17A, 43100 Parma, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=176
12:25pm - 12:45pm
Structural modifications occurring during the water sorption processes on a potential material for autonomous indoor humidity control 1University of Dschang, Department of Chemistry, PO Box 67, Dschang, Cameroon; 2Fraunhofer-Institut for Solar Energy Systems ISE, Division Thermal Systems and Buildings, Heidenhofstraße 2, 79110 Freiburg, Germany; 3Institut für Anorganische Chemie und Strukturchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf, Germany; 4Laboratoire Léon Brillouin (LLB), UMR 12 CEA/CNRS, Bât. 563 CEA Saclay, 91191 Gif-sur-Yvette cedex, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=177
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10:20am - 12:45pm | MS-21: Structure, modeling and properties of quasicrystals Location: Club B Session Chair: Michael Engel Session Chair: Cesar Baban Pay Gómez Invited: Tsunemoto Yamada (Japan), Priya Subramanian (UK) |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
Atomic structures of Tsai-type icosahedral quasicrystals and approximants Tokyo University of Science, Tokyo, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=178
10:55am - 11:25am
How to determine thermodynamically stable soft matter quasicrystals efficiently? 1Mathematical Institute, University of Oxford, Oxford OX2 6GG, United Kingdom; 2Department of Mathematics, Physics and Electrical Engineering, Northumbria University, Newcastle upon Tyne NE1 8ST, United Kingdom; 3School of Mathematics, University of Leeds, Leeds LS2 9JT, United Kingdom; 4Department of Mathematical Sciences and Interdisciplinary Centre for Mathematical Modelling, Loughborough University, Loughborough LE11 3TU, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=179
11:25am - 11:45am
The d-AlCuRh stability – the proof of the random-tiling hypothesis by the distribution moments analysis AGH University of Science and Technology, Krakow, Poland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=180
11:45am - 12:05pm
Beyond Golay-Rudin-Shapiro Ben-Gurion University of the Negev, Beer Sheba, Israel External Resource: https://www.xray.cz/iucrv/vidp.asp?id=181
12:05pm - 12:25pm
Molecular dynamics simulation of complex alloy structures 1Department of Information Systems, Graduate School of Engineering, Saitama Institute of Technology; 2Department of Information Systems, Faculty of Engineering, Saitama Institute of Technology; 3Advanced Science Research Laboratory, Saitama Institute of Technology External Resource: https://www.xray.cz/iucrv/vidp.asp?id=182
12:25pm - 12:45pm
Atomic resolution holography for characterizing the local structure in quasicrystals 1Dept. of Applied Chemistry, Hiroshima University, Higashi-Hiroshima 739-8527, Japan; 2Dept. of Physics, Kumamoto University, Kumamoto 860-8555, Japan; 3Dept. of Physical Science and Engineering, Nagoya Institute of Technology, Aichi 466-8555, Japan; 4Univ. Grenoble Alpes, CNRS, Institut Néel, Grenoble 38042, France; 5Univ. Grenoble Alpes, CNRS, SIMaP, Grenoble F-38000, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=183
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10:20am - 12:45pm | MS-22: Methods and software developments for magnetic-structure analysis Location: 223-4 Session Chair: J. Manuel Perez-Mato Invited: Juan Rodriguez-Carvajal (Spain), Václav Petříček (Czech Republic) |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
Jana2020 - Magnetic option Institute of Physics, ASCR, Praha, Czech Republic External Resource: https://www.xray.cz/iucrv/vidp.asp?id=184
10:55am - 11:25am
Developments in FullProf for magnetic structures determination in superspace Institut Laue-Langevin, Grenoble, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=185
11:25am - 11:45am
MagStREXS: a crystallographic software for magnetic structure determination through resonant X-ray magnetic diffraction data 1Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany; 2Institut Laue–Langevin (ILL), Grenoble, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=186
11:45am - 12:05pm
Asphericity of magnetisation density and anisotropy in rare-earth pyrochlores via polarized neutron diffraction and iterative entropy maximization LLB, CEA Saclay, Gif-sur-Yvette , France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=187
12:05pm - 12:25pm
Magnetic x-ray standing waves Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=188
12:25pm - 12:45pm
Global optimization of magnetic structure analysis by semidefinite relaxation method 1Kyushu University, 744 Moto’oka, Nishi-Ward, Fukuoka, Japan; 2NISSAN ARC Ltd., 1 Natsushima-cho, Yokosuka, Kanagawa, Japan; 3High Energy Accelerator Research Organization, 203-1 Shirakata, Tokai, Naka, Ibaraki, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=189
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10:20am - 12:45pm | MS-23: Ptychography: present and near future Location: Club D Session Chair: Manuel Guizar Sicairos Session Chair: Julio Cesar da Silva Invited: Chris Jacobsen (USA), Julian Reinhardt (USA) |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
Ptychography: how it has developed, and where it might lead Argonne Lab/Northwestern University, Argonne, United States of America 10:55am - 11:25am
Collaborative software solutions and data standards for ptychographic Imaging 1Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; 2Center for Advanced Mathematics for Energy Research Applications (CAMERA), Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; 3National Energy Research Scientific Computing Center (NERSC) Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; 4Advanced Photon Source, Argonne National Laboratory, Lemont, IL 60439, United States; 5National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973, United States External Resource: https://www.xray.cz/iucrv/vidp.asp?id=191
11:25am - 11:45am
Quantitative analysis of cementitious materials by X-ray ptychographic nanotomography 1Universidad de Malaga, Malaga, Spain; 2Universite Grenoble Alpes, Grenoble, France; 3ESRF synchrotron, Grenoble, France; 4Paul Scherrer Institut, Villigen, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=192
11:45am - 12:05pm
Imaging of synapses in 3D with non-destructive synchrotron X-ray ptychography 1The Francis Crick Institute, London, United Kingdom; 2cSAXS beamline, Paul Scherrer Institut, Villigen, Switzerland; 3ID16A beamline, ESRF, Grenoble, France; 4Electron Microscopy Facility, Paul Scherrer Institut, Villigen, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=193
12:05pm - 12:25pm
Spectral X-ray ptychography for the investigation of technical catalysts 1Univ. Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38000 Grenoble, France; 2King Abdullah University of Science and Technology, KAUST Catalysis Center, Advanced Functional Materials, Thuwal 23955, Saudi Arabia; 3King Abdullah University of Science and Technology, Core Labs, Thuwal 23955, Saudi Arabia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=194
12:25pm - 12:45pm
Coupled ptychography and tomography reconstruction of experimental data 1Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; 2Department Physik, Universität Hamburg, Hamburg, Germany; 3Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Karlsruhe,, Germany; 4Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany; 5Institute of Chemical Reaction Engineering, Friedrich-Alexander-University Erlangen-Nürnberg, Erlangen, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=195
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10:20am - 12:45pm | MS-24: Data-driven discovery in crystallography Location: Club H Session Chair: Olivier C. Gagné Session Chair: Anton Oliynyk Invited: Wenhao Sun (USA), Aria Mansouri Tehrani (Switzerland) |
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10:20am - 10:25am
Introduction to session 10:25am - 10:55am
Unsupervised Knowledge Discovery in ‘Big’ Materials Data University of Michigan, Ann Arbor, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=196
10:55am - 11:25am
Predicting ground state and metastable crystal structures using elemental and phonon mode ETH Zurich, Zurich, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=197
11:25am - 11:45am
Beyond the constraints of chemistry: Crystal structure discovery in particle simulations 1University of Michigan, Ann Arbor, MI, USA; 2Cornell University, Ithaca, NY, USA; 3University of California, San Francisco, CA, USA; 4Argonne National Laboratory, Argonne, IL, USA; 5Friedrich-Alexander University Erlangen-Nürnberg, Erlangen, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=198
11:45am - 12:05pm
Data-driven approaches on pair distribution function data: matrix factorization and clustering Carnegie Mellon University, Pittsburgh, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=199
12:05pm - 12:25pm
First-principle diffraction simulations as a tool to solve the nanodiffraction problem 1Ozyegin University, Istanbul, TURKEY; 2Columbia University, New York, USA External Resource: https://www.xray.cz/iucrv/vidp.asp?id=200
12:25pm - 12:45pm
Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database 1Innovation center of the Faculty of Chemistry, Belgrade, Serbia; 2Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Belgrade, Serbia; 3Faculty of Chemistry, Belgrade University, Belgrade, Serbia |
10:20am - 12:45pm | SF-2: Software Fayre 2 Location: 221-2 Session Chair: Martin Lutz |
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10:20am - 11:05am
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
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
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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12:45pm - 2:45pm | Lunch 2: Exhibition, posters, lunches Location: Exhibition and poster area |
12:45pm - 2:45pm | Meeting ECA1: ECA Council Meeting Location: Club H Session Chair: Udo Heinemann Session Chair: Arie van der Lee ECA council meeting 1 |
1:30pm - 2:00pm | CS-2: Commercial session: Xenocs Location: Terrace 2A Session Chair: Jerome Boutant Session Chair: Milan Dopita 30 min company presentation |
2:00pm - 2:30pm | CS-3: Why Spot-Cap® is the best option for protein purification (Chromotek) Location: Terrace 2A Session Chair: Milan Dopita 30 min company presentation |
2:45pm - 5:10pm | MS-25: Structural biology against coronavirus/covid-1 Location: Club A Session Chair: Sarah EJ Bowman Session Chair: Lu Zhang Session Chair: Gianluca Santoni Invited: Xuhui Huang (China) |
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2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Millisecond Functional Dynamics of RNA Polymerases Elucidated by Markov State Models The Hong Kong University of Science and Technology, Kowloon, Hong Kong S.A.R. (China) External Resource: https://www.xray.cz/iucrv/vidp.asp?id=202
3:20pm - 3:40pm
Co-crystallization of hepatitis C virus NS3/4A inhibitors and SARS-CoV-2 main protease using high density acoustic droplet ejection (ADE) 1Center for BioMolecular Structure, NSLS-II, Brookhaven National Laboratory, Upton, NY 11973-5000, United States; 2Biology Department, Brookhaven National Laboratory, Upton, NY 11973-5000, United States; 3National Virtual Biotechnology Laboratory (NVBL), US Department of Energy, Washington, DC, United States External Resource: https://www.xray.cz/iucrv/vidp.asp?id=203
3:40pm - 4:00pm
Structural basis of mRNA cap modification by SARS-CoV-2: Role of metal ions and implications for COVID-19 severity by emerging variants 1University of Texas Health at San Antonio, San Antonio, USA; 2New England Biolabs, Ipswich, USA; 3Texas Biomedical Research Institute, San Antonio, USA External Resource: https://www.xray.cz/iucrv/vidp.asp?id=204
4:00pm - 4:20pm
Crystallographic fragment screening of SARS-CoV-2 drug discovery targets 1Diamond Light Source Ltd, Didcot, United Kingdom; 2Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, OX11 0FA, UK; 3Centre for Medicines Discovery, University of Oxford, Old Road Campus, Roosevelt Drive, Headington, OX3 7DQ, UK; 4Department of Biochemistry, University of Johannesburg, Auckland Park, 2006, South Africa External Resource: https://www.xray.cz/iucrv/vidp.asp?id=205
4:20pm - 4:40pm
A structure-guided, taxonomic-based approach to the design of broad-spectrum coronavirus protease inhibitors Purdue University, W Lafayette, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=206
4:40pm - 5:00pm
Structure of SARS-CoV-2 papain-like protease PLpro reveals a framework for antiviral inhibitor design 1Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.; 2Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany.; 3Dr. Panjwani Center for Molecular Medicine and Drug Research International Center for Chemical and Biological Sciences (ICCBS), University of Karachi, Karachi-75270, Pakistan.; 4Hamburg Centre for Ultrafast Imaging (CUI), Universität Hamburg, Luruper Chaussee 149, 22761, Hamburg, Germany. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=207
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2:45pm - 5:10pm | MS-26: Solution scattering and combined techniques for biological systems, including component dynamics Location: Club B Session Chair: Frank Gabel Session Chair: Masaaki Sugiyama Invited: Mitsunori Ikeguchi (Japan), Anne Martel (France) |
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2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Motion of a Membrane Enzyme as Seen by SANS 1IBS; Univ. Grenoble Alpes, CNRS, CEA; Grenoble, 38000; France; 2Molecular Microbiology & Structural Biochemistry (MMSB) UMR 5086; CNRS/University of Lyon; Lyon, 69000; France; 3Institut Laue Langevin, Grenoble, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=208
3:20pm - 3:50pm
MD-SAXS: Hybrid method of molecular dynamics simulations and small-angle x-ray scattering experiments 1Yokohama City University, Yokohama, Japan; 2RIKEN, Center for Computational Science, Yokohama, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=209
3:50pm - 4:10pm
Transient complexes of the Nsp7, Nsp8 and Nsp12 in SARS-CoV-2 replication transcription complex Lawrence Berkeley National Laboratory, Berkeley, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=210
4:10pm - 4:30pm
The dynamics and interactions of Scs proteins from Proteus mirabilis 1Australian Nuclear Science and Technology Organisation, Lucas Heights, Australia; 2Institute for Molecular Bioscience, University of Queensland, Australia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=211
4:30pm - 4:50pm
Application of a lanthanide tag for evaluation of conformational states of a multidomain protein 1Institute of Advanced Medical Sciences, Tokushima University, Tokushima, Japan; 2Materials Sciences Research Center, Japan Atomic Energy Agency, Tokai, Japan; 3Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, Japan; 4Instrument Center, Institute for Molecular Science, Okazaki, Japan; 5Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=212
4:50pm - 5:10pm
An Objective Metric to Guide Background Correction and Interepretation of Small Angle X-ray Scattering Data 1Institute of Nanostructure and Solid State Physics, Universität Hamburg, Hamburg, Germany; 2The Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany; 3Hauptman-Woodward Medical Research Institute, Buffalo, NY, USA External Resource: https://www.xray.cz/iucrv/vidp.asp?id=213
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2:45pm - 5:10pm | MS-27: New trends in pharmaceutical materials Location: Club D Session Chair: Nikoletta B. Bathori Session Chair: Laszlo Fabian Invited: Tonglei Li (USA), Doris Braun (Austria) |
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2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Troublesome hydrates of alkaloids University of Innsbruck, Innsbruck, Austria External Resource: https://www.xray.cz/iucrv/vidp.asp?id=214
3:20pm - 3:50pm
Kinetic Retraction at the Onset of Concomitant Crystallization Purdue University, West Lafayette, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=215
3:50pm - 4:10pm
“Particle Informatics”: Evolving methods for understanding particle properties Cambridge Crystallographic Data Centre, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=216
4:10pm - 4:30pm
A Novel Physics-based Ensemble Modeling Approach that Utilizes Crystal Packing to Predict Aqueous Thermodynamic Solubility Solid-State Chemistry, Abbvie, North Chicago, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=217
4:30pm - 4:50pm
The harvesting of small molecule structure and dynamic data for macromolecular and catalytic usage. University of the Free State, Bloemfontein, South Africa External Resource: https://www.xray.cz/iucrv/vidp.asp?id=218
4:50pm - 5:10pm
Absolute configuration directly determined from 3D electron diffraction data 1Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic; 2Institute of Inorganic Chemistry, Leibniz University Hannover, Hannover, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=219
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2:45pm - 5:10pm | MS-28: Theory and practice of supramolecular synthons in crystal engineering Location: Club C Session Chair: Seiji Tsuzuki Session Chair: Alessia Bacchi |
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2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Modulation of halogen, chalcogen and pnictogen bonds by σ-hole tunning Institute of Organic Chemistry and Biochemistry of the CAS, Prague, Czech Republic External Resource: https://www.xray.cz/iucrv/vidp.asp?id=220
3:20pm - 3:50pm
Benzothiadiazole-based luminescent stimuli-responsive materials: The role of “2S–2N” square synthon on their supramolecular arrangement and switchable behaviour Instituto de Ciencia de Materiales de Madrid, Madrid, Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=221
3:50pm - 4:10pm
Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives 1Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280 São José dos Campos, Brazil; 2Laboratorio de Estudios Cristalográficos, Instituto Andaluz de Ciencias de la Tierra, CSIC, 18100 Armilla, Granada, Spain; 3Cambridge Crystallographic Data Centre, Cambridge, CB2 1EZ, United Kingdom; 4Instituto de Química y Fisica Rocasolano, CSIS, 28006 Madrid, Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=222
4:10pm - 4:30pm
Gold(III) as an effective electrophilic site, namely coinage bond donor: assembly of AuCl4ˉ units into supramolecular anionic polymers 1Politecnico di Milano, Milano, Italy; 2Universitat de les Illes Balears, Palma de Mallorca (Baleares), Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=223
4:30pm - 4:50pm
Experimental and ab initio molecular dynamics study of hydrogen bond systems in selected crystals Faculty of Chemistry of Jagiellonian University in Kraków, Gronostajowa 2, 30-387 Kraków, Poland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=224
4:50pm - 5:10pm
Thermally Actuating Multifunctional Molecular Crystals 1Department of chemistry, New York University Abu Dhabi, Abu Dhabi, United Arab Emirates; 2Department of Electrical and Computer Engineering, New York University Abu Dhabi, Abu Dhabi, United Arab Emirates External Resource: https://www.xray.cz/iucrv/vidp.asp?id=225
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2:45pm - 5:10pm | MS-29: Texture, strain and structure in metals and ceramics Location: 223-4 Session Chair: David Rafaja Ivnited: Efthymios Polatidis (Switzerland), Jana Šmilauerová (Czech Republic) |
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2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Tailoring the TRIP effect of austenitic stainless steels with selective laser melting 1Paul Scherrer Institute, Villigen PSI, Switzerland; 2Empa – Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=226
3:20pm - 3:50pm
Phase transformation pathway in Ti-15Mo studied by in situ synchrotron x-ray diffraction Charles University, Prague, Czech Republic External Resource: https://www.xray.cz/iucrv/vidp.asp?id=227
3:50pm - 4:10pm
Microsecond time resolved X-ray diffraction for the fast determination of fatigue behavior beyond one billion cycles Laboratoire PIMM, Arts et Métiers Institute of Technology, CNRS, HESAM Université, Paris, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=228
4:10pm - 4:30pm
Mechanisms of elastic-plastic deformation in magnesium alloy studied using neutron diffraction and crystallite group method 1AGH University of Science and Technology, Faculty of Physics and Applied Computer Science, Kraków, Poland; 2Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, Joliot-Curie 6, Dubna 141980, Russia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=229
4:30pm - 4:50pm
Texture and eco-piezoceramics 1Centro de Investigación en Materiales Avanzados, S.C., Chihuahua, Mexico; 2European Synchrotron Radiation Facility, Grenoble, France; 3Diamond Light Source, Didcot, UK; 4Universidad Autónoma de Chihuahua, Chih., México; 5Instituto de Ciencia de Materiales de Madrid, Madrid, Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=230
4:50pm - 5:10pm
Superhardness in boron carbide through nanostructuration 1Sorbonne Université, CNRS, Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Paris, France.; 2Sorbonne Université, CNRS, Institut de Minéralogie, Physique des Matériaux et Cosmochimie (IMPMC), Paris, France.; 3Sorbonne Université, CNRS, Institut des Matériaux de Paris Centre (IMPC), Paris, France.; 4Sorbonne Université, Collège de France, CNRS, Chimie du Solide et de l'Energie (CSE), Paris, France. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=231
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2:45pm - 5:10pm | MS-30: Magnetic structures of novel and functional materials Location: Club H Session Chair: Virginie Simonet Session Chair: Václav Petříček Invited: Wei Tian (USA), Jonathan White (Switzerland) |
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2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
IInvestigating the nature of the magnetoelectric coupling in molecular (ND4)2[FeCl5(D2O)] via neutron scattering studies Oak Ridge National Laboratory, Oak Ridge, United States of America 3:20pm - 3:50pm
Multi-k magnetic phases and topological charges in the candidate Weyl semimetal CeAlGe Paul Scherrer Institute, Villigen, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=239
3:50pm - 4:10pm
Novel incommensurate magnetic phase in the magnetoelectric Sr-doped cobaltate CaBaCo4O7 1Comisión Nacional de Energía Atómica–Laboratorio Argentino de Haces de Neutrones, Centro Atómico Bariloche, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina; 2Laboratorio de Cristalografía Aplicada, Escuela de Ciencia y Tecnología, Universidad Nacional de San Martín, Martín de Irigoyen 3100, Campus Miguelete, San Martín (1650), Buenos Aires, Argentin; 3Instituto de Nanociencia y Nanotecnología CNEA-CONICET, Centro Atómico Bariloche, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina; 4Instituto Balseiro, Universidad Nacional de Cuyo - Comisión Nacional de Energía Atómica, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina; 5Instituto de Ciencia de Materiales de Aragón (CSIC - Universidad de Zaragoza) and Departamento de Física de Materia Condensada, Universidad de Zaragoza. C/Pedro Cerbuna 12, E-50009 Zaragoza, Spain; 6Institut Laue Langevin. 71, Av des Martyrs, BP 156 F-38042 Grenoble, France; 7Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland; 8Comisión Nacional de Energa Atómica and CONICETLaboratorio Argentino de Haces de Neutrones. Centro Atómico Bariloche, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina External Resource: https://www.xray.cz/iucrv/vidp.asp?id=240
4:10pm - 4:30pm
View outside the box: Supramolecular synthon and intermolecular interactions as a directing tool for shaping magnetic behaviour in design of supramolecular architectures of copper(II) complexes FACULTY OF SCIENCE, UNIVERSITY OF ZAGREB, Zagreb, Croatia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=241
4:30pm - 4:50pm
Structural phase transition and magnetic phase diagram of the lacunar spinel GaMo4Se8 1Diffraction group, Institut Laue-Langevin (ILL) Grenoble, France; 2Department of Physics, University of Liverpool, United Kingdom; 3Department of Chemistry, University of Liverpool, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=242
4:50pm - 5:10pm
Neutron powder diffraction studies of magnetic transitions in Fe-based orthorhombic perovskites 1CRISMAT, Normandie Univ, ENSICAEN, UNICAEN, CNRS, Caen, France; 2INFIQC, CONICET-UNC, Córdoba, Argentina External Resource: https://www.xray.cz/iucrv/vidp.asp?id=243
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2:45pm - 5:10pm | MS-31: Recent advances in instrumentation Location: Terrace 2B Session Chair: Ehrenfried Zschech Session Chair: Michele Cianci Invited: Wenbing Yun (USA), Andrew Thomson (France) |
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2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Evolutions in Synchrotron based Integrated Structural Biology at SOLEIL Synchrotron SOLEIL, St Aubin, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=245
3:20pm - 3:40pm
Optimised high energy data collection in protein crystallography with a CdTe based detector 1Diamond Light Source, Didcot, United Kingdom; 2EMBL Hamburg, Germany, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=246
3:40pm - 4:00pm
The upgrade of ID29: a novel instrument for Time resolved serial crystallography experiment at the ESRF Extremely Brilliant Source ESRF - The European Synchrotron, Grenoble, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=247
4:00pm - 4:20pm
Development of a high pressure option for neutron scattering experiments at low temperatures and high magnetic fields at the MLZ 1Jülich Centre for Neutron Science-2/Peter Grünberg-Institute-4, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany; 2Institute for Crystallography, RWTH Aachen University, 52056 Aachen, Germany; 3Jülich Centre for Neutron Science at Heinz Maier-Leibnitz Zentrum, Forschungszentrum Jülich GmbH, 85747 Garching, Germany; 4Heinz Maier-Leibnitz Zentrum, Technische Universität München, 85747Garching, Germany; 5Physik-Department E21, Technische Universität München, 85748 Garching, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=248
4:20pm - 4:40pm
MetalJet X-ray Source for time resolved and in-situ SAXS Excillum, Kista, Sweden External Resource: https://www.xray.cz/iucrv/vidp.asp?id=249
4:40pm - 5:10pm
Holistically Optimized Laboratory XAS Systems Sigray, Inc., concord, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=244
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2:45pm - 5:10pm | MS-32: Recent advances in electron crystallography techniques Location: Terrace 2A Session Chair: Jim Ciston Session Chair: Mauro Gemmi Invited: Hongyj Xu (Sweden), Emanuela Liberti (UK) |
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2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Quantitative electron ptychography for simultaneous light and heavy elements atom counting 1University of Oxford, Oxford, United Kingdom; 2electron Physical Science Imaging Centre (ePSIC), Diamond Light Source, Didcot, UK; 3The Rosalind Franklin Institute, Harwell Campus, Didcot, UK External Resource: https://www.xray.cz/iucrv/vidp.asp?id=250
3:20pm - 3:50pm
Structure Determination of Biomolecules by 3D Electron Diffraction Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden External Resource: https://www.xray.cz/iucrv/vidp.asp?id=251
3:50pm - 4:10pm
QCBED-DFT: Experimentally constrained density functional theory 1Department of Physics, Norwegian University of Science and Technology (NTNU), Trondheim 7491, Norway; 2Department of Materials Science and Engineering, Monash University, Victoria 3800, Australia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=252
4:10pm - 4:30pm
Precise lattice parameters through distortions refinement using circular harmonics Institute of Physics of the Czech Academy of Sciences, Prague 8, Czech Republic External Resource: https://www.xray.cz/iucrv/vidp.asp?id=253
4:30pm - 4:50pm
Direct Imaging of Metal Additives on Au Nanocube Surface Using 4D-STEM 1Department of Materials Science and Engineering; 2School of Chemistry; 3ARC Centre of Excellent in Exciton Science; 4School of Physics and Astronomy; 5Monash Centre for Electron Microscopy, Monash University, Victoria 3800, Australia; 6State Key Laboratory of Surface Physics and Department of Department of Physics, Fudan University, Shanghai 200433, China External Resource: https://www.xray.cz/iucrv/vidp.asp?id=254
4:50pm - 5:10pm
Real space frequency analysis of electron diffuse scattering for lattice distortion determination in real crystals University of Illinois at Urbana-Champaign, Urbana, United States of America |
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
Introduction to session 2:50pm - 3:20pm
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
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
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
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
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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5:10pm - 6:10pm | Afternoon break 2: Poster session A2, exhibition, coffee/tea Location: Exhibition and poster area |
5:10pm - 6:10pm | Poster - 09 Automation in bio: Automation in biocrystallography Session Chair: Santosh Panjikar Session Chair: Melanie Vollmar
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Poster session abstracts A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs 1Stony Brook University, Stony Brook, NY, 11794-2424, USA; 2Johns Hopkins University, 725 N Wolfe St., Baltimore, MD, 21205, USA; 3Brookhaven National Laboratory, P.O. Box 5000, Upton, NY, 11973-5000, USA; 4Ronin Institute for Independent Scholarship, 9515 NE 137th St., Kirkland, WA, 98034, USA External Resource: https://www.xray.cz/iucrp/P_193
Introducing the XtaLAB Synergy Flow 1Rigaku Americas Corporation, The Woodlands, TX, USA; 2Rigaku Polska Sp. z o.o., Wrocław Poland External Resource: https://www.xray.cz/iucrp/P_190
Macromolecular refinement at any resolution using shift field optimization and regularization University of York, YORK, United Kingdom Faster turnaround of macromolecular crystallography research Excillum, Kista, Sweden External Resource: https://www.xray.cz/iucrp/P_187
Sails: automated model building of carbohydrates University of York, York, United Kingdom External Resource: https://www.xray.cz/iucrp/P_189
Automated crystal shaping to facilitate native SAD phasing High Energy Accelerator Research Organization, Tsukuba, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=148
XALOC, the MX beamline at ALBA synchrotron: Current status and perspectives ALBA SYNCHROTRON, CERDANYOL DEL VALLES, Spain External Resource: https://www.xray.cz/iucrp/P_192
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5:10pm - 6:10pm | Poster - 10: Solution scattering Session Chair: Frank Gabel Session Chair: Masaaki Sugiyama
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Poster session abstracts AUC-SAS: Integrated analysis of biomacromolecular structure with analytical ultracentrifugation (AUC) and small-angle scattering (SAS) Kyoto University, Osaka, Japan External Resource: https://www.xray.cz/iucrp/P_199
Establishment of basic techniques related to protein sample preparation for neutron scattering Kyoto University, Osaka, Japan External Resource: https://www.xray.cz/iucrp/P_200
Subunit dynamics in alpha-crystallin through deuteration-assisted small-angle neutron scattering 1Kyoto University, Osaka, Japan; 2Australian Nuclear Science and Technology Organization External Resource: https://www.xray.cz/iucrp/P_195
Dynamics of multi-domain protein ER-60 revealed by small angle X-ray scattering data and molecular dynamics simulations Kyoto University, Osaka, Japan External Resource: https://www.xray.cz/iucrp/P_203
Stoichiometric unfolding of bovine serum albumin by surfactant, as revealed from HPLC/SAXS with online observation of UV-Vis absorption and refractive index. 1National Synchrotron Radiation Research Center, Hsinchu, Taiwan; 2Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan External Resource: https://www.xray.cz/iucrp/P_204
Sterol-crystallin interaction mediated by membranes 1Department of Physics, National Central University, Jhongli, Taiwan; 2National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu, Taiwan External Resource: https://www.xray.cz/iucrp/P_196
Study of protein-protein interactions of human E3 ubiquitin ligase NEDD4-2 using fluorescence spectroscopy 1Department of Structural Biology of Signaling Proteins, Division BIOCEV, Institute of Physiology of the Czech Academy of Sciences, 252 50 Vestec, Czech Republic; 2Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, 12843 Prague, Czech Republic. External Resource: https://www.xray.cz/iucrp/P_201
Determining the role of TIR domain of Interleukin-1 receptor 8 (SIGIRR) in regulating TLR4 signalling 1University of Queensland, Brisbane, QLD 4072, Australia; 2Institute for Glycomics, Griffith University, Southport, QLD 4222, Australia; 3Institute of Molecular Bioscience, University of Queensland, Brisbane, QLD 4072, Australia External Resource: https://www.xray.cz/iucrp/P_202
Forbidden reflections induced by unit-cell elastic distortions in paratellurite crystals 1FSRC “Crystallography and photonics” RАS, Moscow, Russia; 2NRC “Kurchatov Institute”, Moscow, Russia; 3Lomonosov Moscow State University, Moscow, Russia; 4DESY, Hamburg, Germany; 5Freiberg University of Mining and Technology, Freiberg, Germany External Resource: https://www.xray.cz/iucrp/P_194
A New Biological Small- and Wide-Angle X-ray Scattering Beamline Featured in High Flux, USAXS, and Microbeam at Taiwan Photon Source 1National Synchrotron Radiation Research Center, Hsinchu, Taiwan; 2Institute of biochemical sciences & Institute of biological chemistry, Academia Sinica , Taiwan; 3Department of Chemical Engineering, National Tsing Hua University, Taiwan External Resource: https://www.xray.cz/iucrp/P_198
Employing high-end X-ray technologies for laboratory structural biology in Centre of Molecular Structure 1Institute of Biotechnlogy, CAS, Vestec u Prahy, Czech Republic; 2Anton Paar GmbH, Anton-Paar-Strasse 20, Graz Aggregation Forms of Type I Collagen Studied by Simultaneous Small- and Wide-Angle X-ray Scattering 1National Synchrotron Radiation Research Center, Hsinchu, Taiwan; 2Department of Chemical Engineering, National Tsing Hua University, Hsinchu, Taiwan External Resource: https://www.xray.cz/iucrp/P_205
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5:10pm - 6:10pm | Poster - 11 Viruses: Structural biology of viruses
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Poster session abstracts Structural Characterization of Endoribonuclease Nsp15 from SARS CoV-2 1Argonne National Laboratory, Lemont, United States of America; 2University of Chicago, Chicago, United States of America; 3Auburn Univeristy, Auburn, United States of America External Resource: https://www.xray.cz/iucrp/P_211
PDBe-KB COVID-19 Data Portal - supporting rapid coronavirus research EMBL-EBI, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrp/P_209
3DBionotes Covid-19 Edition 1Spanish National Bioinformatics Institute (INB ELIXIR-ES). Biocomputing Unit, National Center for Biotechnology (CNB-CSIC). Instruct Image Processing Center; 2Research Collaboratory for Structural Bioinformatics Protein Data Bank. San Diego Supercomputer Center, University of California, San Diego, La Jolla; 3Diamond Light Source Ltd. (DLS), Oxford shire, UK; 4Institute for Nanostructure and Solid State Physics, HARBOR, Universität Hamburg, Germany External Resource: https://www.xray.cz/iucrp/P_206
Crystal structure of the C24 protein from the Antarctic bacterium Bizionia argentinensis JUB59, a putative long tail fiber receptor-binding tip from a novel temperate bacteriophage 1Fundación Instituto Leloir, IIBBA-CONICET, Buenos Aires, Argentina; 2Instituto de Bacteriología y Virología Molecular IBAVIM, Universidad de Buenos Aires, Buenos Aires, Argentina; 3Instituto NANOBIOTEC, Universidad de Buenos Aires, Buenos Aires, Argentina; 4Synchrotron SOLEIL, Gif-sur-Yvette, France; 5Instituto Carlos Chagas - Fund. Oswaldo Cruz, Curitiba, Brazil; 6Instituto Antártico Argentino, Buenos Aires, Argentina External Resource: https://www.xray.cz/iucrp/P_210
The role of structural biology in pandemic`s puzzles: amino acids and short peptides as key players 1Technical University of Lodz, Poland, Lodz, Poland; 2Institute for Health and Sport, Victoria University, Melbourne, VIC 3030, Australia; 3NewDrug, Patras Science Park, 26500 Patras, Greece; 4Department of Physiology and Pharmacology, Cumming School of Medicine, University of Calgary, Canada; 55 Institute for Sustainable Industries and Liveable Cities, Victoria University, Melbourne, Australia; 6AquaMem Consultants, Rodeo, New Mexico, USA; 7Institute of Biochemistry and Biophysics, Polish Academy of Sciences, Pawinskiego 5a, 02-106 Warsaw, Poland; 8Department of Systems Biology, Institute of Experimental Plant Biology and Biotechnology, University of Warsaw, Miecznikowa 1, 02-096 Warsaw, Poland External Resource: https://www.xray.cz/iucrp/P_207
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5:10pm - 6:10pm | Poster - 12 Supramolecular: Theory and practice of supramolecular synthons in crystal engineering Session Chair: Alessia Bacchi Session Chair: Seiji Tsuzuki
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Poster session abstracts Conformational polymorphism of a pharmaceutical cocrystal involving niflumic acid and caffeine 1Laboratorio de Estudios Cristalográficos, IACT, CSIC, Armilla (Granada), Spain; 2Hospital Universitario Virgen de las Nieves, Granada, Spain; 3Department of Inorganic Chemistry, University of Granada, Granada, Spain External Resource: https://www.xray.cz/iucrp/P_215
Crystal structure studies, computational analysis, and hydrogen bonding attributes of halogen bonded sulfonyl Schiff bases 1Department of Physics, School of Sciences-I, JAIN ( deemed to be University), Bangalore 560011, India.; 2Department of Studies in Physics, Manasagangotri, University of Mysore, Mysuru 570 006, India.; 3Department of Spice and Flavor Science, CSIR-CFTRI, Mysuru 570020, India. Cocrystals of ethenzamide with polyphenols: Solid state characterization and preliminary evaluation of biopharmaceutical parameters. 1Laboratorio de Estudios Cristalográficos, IACT, CSIC, Armilla (Granada), Spain; 2Hospital Universitario Virgen de las Nieves, Granada, Spain; 3Department of Inorganic Chemistry, University of Granada, Granada, Spain External Resource: https://www.xray.cz/iucrp/P_216
Separation of Lutidine Isomers by Selective Enclathration 1University of Cape Town, Cape Town, South Africa; 2Institut für Organische Chemie, TU Bergakademie Freiberg, Leipziger Straße 29, D-09596 Freiberg/Sachs, Germany External Resource: https://www.xray.cz/iucrp/P_214
Osme bond: anisotropic distribution of electron density in action 1Politecnico di Milano, Milano, Italy; 2Universitat de les Illes Balears External Resource: https://www.xray.cz/iucrp/P_213
Organic homomolecular crystals with the shortest period of about 4 Å: the role of halogen atoms according to the CSD statistics Chemistry Department of Moscow M. V. Lomonosov State University, Moscow, Russia External Resource: https://www.xray.cz/iucrp/P_222
Electrostatic self-assembly of organic crystals from charged macrocycles Institute of Physical Chemistry Polish Academy of Sciences, Warsaw, Poland External Resource: https://www.xray.cz/iucrp/P_218
Crystal engineering concepts in the design and synthesis of a series of novel, structurally related spin-crossover materials, characterized by variable temperature single crystal X-ray diffraction. School of Physical Sciences, Ingram Building, University of Kent, Canterbury, CT2 7NH External Resource: https://www.xray.cz/iucrp/P_219
Synthesis, Crystal Structure, Vibrational Study and DFT Computation of Barium Dihydrogenomonophosphate Ba(H2PO4)2 1Laboratory of chemistry-physics of materials LCPM, Faculty of Sciences Ben M’Sik, B.P7955, Hassan II University of Casablanca, Morocco;; 2Institute of General and Ecological Chemistry, Łód´z University of Technology, 116 Zeromskiego St., 90-924 Lodz, Poland; 3Department of Chemistry, University of Liverpool, CrownStreet, Liverpool L697ZD, UK;; 4Laboratory of chemistry-physics of materials LCPM, Faculty of Sciences Ben M’Sik, B.P7955, Hassan II University of Casablanca, Morocco;; 5Regional Center of the education and training trades Anfa Bd BirAnzarane Casablanca. Morocco;; 6Laboratory of chemistry-physics of materials LCPM, Faculty of Sciences Ben M’Sik, B.P7955, Hassan II University of Casablanca, Morocco; External Resource: https://www.xray.cz/iucrp/P_221
Tetrel bond: dipyridyl methylene as a donor site Politecnico di Milano, Torino, Italy External Resource: https://www.xray.cz/iucrp/P_220
The N-methylammonium moiety: A tetrel bond donor site 1Politecnico di Milano, Milano, Italy; 2Université de Lorraine, Vandoeuvre-lès-Nancy, France External Resource: https://www.xray.cz/iucrp/P_212
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5:10pm - 6:10pm | Poster - 13 Data: Crystallographic data Session Chair: Olivier C. Gagné Session Chair: Anton Oliynyk
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Poster session abstracts X-ray structural analysis of crystalline materials at the XSA/Belok beamline at synchrotron radiation source of the Kurchatov institite 1NRC "Kurchatov institute", Moscow, Russian Federation; 2Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation External Resource: https://www.xray.cz/iucrp/P_233
Using the Gold Standard for data archival at kilohertz speeds 1Lawrence Berkeley National Lab, Albany, United States of America; 2Ronin Institute for Independent Scholarship; 3DECTRIS Ltd; 4Diamond Light Source Ltd External Resource: https://www.xray.cz/iucrp/P_225
DC7, A very efficient lattice comparison metric 1Ronin Institute for Independent Scholarship, c/o NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000, USA; 2Ronin Institute for Independent Scholarship, 9515 NE 137th St, Kirkland,WA, 98034-1820, USA External Resource: https://www.xray.cz/iucrp/P_234
Seed-skewness algorithm for x-ray diffraction signal detection in the time-resolved synchrotron Laue photocrystallography Departmen of Chemistry, Warsaw University, Warszawa, Poland External Resource: https://www.xray.cz/iucrp/P_229
Metadata for better data - Growing and improving the Cambridge Structural Database Cambridge Crystallographic Data Centre, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrp/P_230
Chemical annotation in the Crystallography Open Database 1Vilnius University Life Sciences Center, Saulėtekio al. 7, 10257 Vilnius, Lithuania; 2Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain External Resource: https://www.xray.cz/iucrp/P_223
Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials: evidence from crystal structures and quantum chemical calculations 1University of Belgrade - Faculty of Chemistry, Studentski trg 12 - 16, Belgrade, Serbia; 2University of Belgrade – Institute of Chemistry, Technology and Metallurgy – National Institute of the Republic of Serbia, Njegoševa 12, Belgrade, Serbia; 3Innovation center of the Faculty of Chemistry, Studentski trg 12-16, Belgrade, Serbia External Resource: https://www.xray.cz/iucrp/P_232
Improvements to the data search and validation functionality in the Crystallography Open Database 1Vilnius University, Life Sciences Center, Institute of Biotechnology, Saulėtekio 7, LT-10257 Vilnius, Lithuania; 2Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain; 3Vilnius University, Faculty of Mathematics and Informatics, Naugarduko 24, LT-03225 Vilnius, Lithuania A “post-mortem” analysis of radiation damage in the Protein Data Bank with the Bnet metric 1School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom; 2Dept of Biochemistry, University of Oxford, Oxford, OX1 3QU, United Kingdom External Resource: https://www.xray.cz/iucrp/P_228
Data treatment and data storage at the BioSAXS beamline TPS 13A 1National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan; 2Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan External Resource: https://www.xray.cz/iucrp/P_231
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5:10pm - 6:10pm | Poster - 14 Instrumentation: Advances in instrumentation Session Chair: Michele Cianci Session Chair: Ehrenfried Zschech
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Poster session abstracts MicroMAX – new opportunities in macromolecular crystallography MAX IV Laboratory, Lund University, Lund, Sweden External Resource: https://www.xray.cz/iucrp/P_249
Serial and Macromolecular Crystallography at beamline P11, Petra III 1Photon Science, Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; 2University of Lübeck, Lübeck, Germany; 3Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany Non-attended data acquisition in the protein lab using the SCOUT sample changer Bruker AXS GmbH, Karlsruhe, Germany External Resource: https://www.xray.cz/iucrp/P_248
Beamline setup & calibration quality control for synchrotron MX beamlines Diamond Light Source, Harwell Science and Innovation Campus, Chilton, Didcot, OX11 0DE, UK External Resource: https://www.xray.cz/iucrp/P_240
DanMAX – The new materials science beamline at MAX IV 1Department of Chemistry & iNANO, Aarhus University, Denmark; 2Department of Physics, Technical University of Denmark, Denmark; 3MAX IV Laboratory, Lund University, Sweden External Resource: https://www.xray.cz/iucrp/P_247
Pushing the Limits of Microfocus X-Ray Sealed Tube Sources for Crystallography 1Incoatec GmbH, Geesthacht, Germany; 2Bruker AXS GmbH, Karlsruhe, Germany; 3Bruker AXS LLC, Madison WI, USA External Resource: https://www.xray.cz/iucrp/P_241
Development of high-speed capillary spinner cell for in-situ powder diffraction under gas pressure control 1Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, Sayo, Hyogo, 679-5198, Japan; 2Institute for Integrated Cell-Material Sciences, Kyoto University, Kyoto 606-8501, Japan,; 3Department of Physical Science, Osaka Prefecture University, Sakai, Osaka 599 8531, Japan External Resource: https://www.xray.cz/iucrp/P_246
Applications of X-ray diffraction for microcrystalline sample using the latest single crystal laboratory systems. Rigaku Corporation, Tokyo, Japan External Resource: https://www.xray.cz/iucrp/P_242
Home-made capillary mounting setup for shaky hands Institut Galien Paris-Saclay, CNRS UMR 8612, Université Paris-Saclay, 92296 Châtenay-Malabry, France. External Resource: https://www.xray.cz/iucrp/P_238
Handling of radioactive materials prior to analysis by X-ray powder diffraction Centrum výzkumu Řež s.r.o. (Research Centre Řež), Husinec-Řež, Czech Republic External Resource: https://www.xray.cz/iucrp/P_239
The latest X-ray analysis solutions from Anton Paar Anton Paar GmbH, Graz, Austria External Resource: https://www.xray.cz/iucrp/P_235
Non-ambient X-ray diffraction – a further dimension in crystallography Anton Paar GmbH, Graz, Austria External Resource: https://www.xray.cz/iucrp/P_237
X-ray Corelab @HZB: A user lab for multi-purpose materials research 1Helmholtz-Zentrum Berlin, Germany; 2Freie Universität Berlin, Germany External Resource: https://www.xray.cz/iucrp/P_250
MGML - Materials Growth & Measurement Laboratory 1Charles University, Prague, Czech Republic; 2Institute of Physics, CAS, Prague, Czech Republic External Resource: https://www.xray.cz/iucrp/P_243
Core Facility for Crystallographic and Biophysical Research to support the development of medicinal products University of Warsaw, Biological and Chemical Research Centre, Core Facility for Crystallography and Biophysics, 101 Zwirki i Wigury, 02-089 Warsaw, Poland External Resource: https://www.xray.cz/iucrp/P_244
Rigaku’s SmartLab XRD tool: All cutting-edge technologies in one instrument. Rigaku Europe SE, Neu-Isenburg, Germany External Resource: https://www.xray.cz/iucrp/P_236
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5:10pm - 6:10pm | Poster - 15 Films: Crystallographic analysis of thin films and surfaces Session Chair: Milan Dopita
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Poster session abstracts Investigating the crystallization behavior of Ge-rich GST PCMs with in-situ synchrotron XRD 1Aix-Marseille Université, CNRS, IM2NP UMR 7334, Marseille, France; 2Synchrotron SOLEIL, Saint-Aubin, France; 3ID01/ESRF, The European Synchrotron, 71 rue des Martyrs, 38043 Grenoble, France; 4STMicroelectronics, 850 rue Jean Monnet, 38920 Crolles, France; 5STMicroelectronics, 190 Ave Coq, 13106 Rousset, France External Resource: https://www.xray.cz/iucrp/P_256
Self-consistent diffraction stress analysis for estimating stress and composition of alloy films Tokyo Institute of Technology, Tokyo, Japan External Resource: https://www.xray.cz/iucrp/P_252
Twin domains of ScN (001) films on MgO (001) Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic External Resource: https://www.xray.cz/iucrp/P_257
Phase formations in tungsten carbide films deposited by reactive magnetron sputtering 1Institute of Materials Science, TU Bergakademie Freiberg, Freiberg, Germany; 2Plasma Technology, Robert Bosch Manufacturing Solutions GmbH, 70442 Stuttgart, Germany External Resource: https://www.xray.cz/iucrp/P_253
Laboratory and synchrotron rocking curve imaging for crystal lattice misorientation mapping Masaryk University, Brno, Czech Republic External Resource: https://www.xray.cz/iucrp/P_254
Titanium surface modified by nitrogen ion implantation 1Institute of Physics, AS CR, Na Slovance 2, 182 21 Prague, Czech Republic; 2Faculty of Mechanical Engineering, Czech Technical University in Prague, Technicka 4, 16607 Prague, Czech Republic External Resource: https://www.xray.cz/iucrp/P_251
Ion implantation into ZrNb nanometric multilayers 1Charles University, Faculty of Mathematics and Physics, Praha 2, Czech Republic; 2Czech Technical University in Prague, Department of Materials, Praha 2, Czech Republic; 3Czech Technical University in Prague, Department of Control Engineering, Praha 6, Czech Republicc; 4Research Centre Řež, Husinec-Řež, Czech Republic; 5Department of Materials Science and Metallurgy, University of Cambridge, UK; 6Nuclear Physics Institute CAS, 250 68 Řež, Czech Republic External Resource: https://www.xray.cz/iucrp/P_255
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5:10pm - 6:10pm | Poster - 16 Texture, defects: Texture, strain, stress, real structure Session Chair: David Rafaja
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Poster session abstracts X-ray peak profile analysis with variance method for the evaluation of dislocation microstructure of copper single crystals loaded in the gigacycle fatigue domain 1Laboratoire PIMM, Arts et Métiers Institute of Technology, CNRS, HESAM Université, Paris, France; 2Synchrotron SOLEIL, France External Resource: https://www.xray.cz/iucrp/P_259
Shape and lattice deformation contributions to powder scattering 1ISIS Neutron and Muon Facility, UKRI-Science and Technical Facility Council, Didcot, United Kingdom; 2Institute for Multiscale Simulation, Friedrich-Alexander University Erlangen-Nürnberg; 3Saudi Aramco Research & Development Center External Resource: https://www.xray.cz/iucrp/P_258
Getting the most out of neutron powder diffraction - Revealing the microstructure evolution during sintering of magnetic nano-particles using parametric refinement Aarhus University, Department of Chemistry and Interdisciplinary Nanoscience Center (iNANO), Aarhus C, Denmark External Resource: https://www.xray.cz/iucrp/P_261
Texture analysis of strongly oriented MAPbI3 layers using fast reciprocal-space mapping 1Charles University, Faculty of Mathematics and Physics, Prague, Czech Republic; 2Centre for Advanced Photovoltaics, Faculty of Electrical Engineering, Czech Technical University in Prague, 166 27 Prague, Czech Republic; 3Institute of Physics, Czech Academy of Sciences, 162 00 Prague, Czech Republic External Resource: https://www.xray.cz/iucrp/P_262
Understanding the Residual Strain Distribution as a Function of Depth in Alumina/ Stainless Steel Brazing Joint Harbin Institute of Technology, Harbin, China, People's Republic of External Resource: https://www.xray.cz/iucrp/P_263
Induced ferroelectric phase transformation in polycrystalline BaTiO3 Karlsruhe Institute of Technology, Karlsruhe, Germany External Resource: https://www.xray.cz/iucrp/P_265
High-resolution neutron three axis diffractometer for studies of elastic and plastic deformation of polycrystalline materials Nuclear Physics Institute ASCR, v.v.i., Řež, Czech Republic External Resource: https://www.xray.cz/iucrp/P_266
Microstrain and texture in rotary swaged W-Ni-Co pseudoalloy 1Nuclear Physics Institute, Řež, Czech Republic; 2Faculty of Materials Science and Technology, VŠB-Technical University of Ostrava, 70800 Ostrava-Poruba, Czech Republic; 3European Spallation Source ERIC, 225 92 Lund, Sweden External Resource: https://www.xray.cz/iucrp/P_268
Deformation behavior of extruded ZN11 magnesium plate 1Charles University, Faculty of Mathematics and Physics, Department of Physics of Materials, Prague, Czech Republic; 2Helmholtz-Zentrum Hereon, Institute of Material and Process Design, Department of Material Design, Geesthacht, Germany External Resource: https://www.xray.cz/iucrp/P_260
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6:10pm - 7:00pm | KN-10: Gjonnes medal lecture Location: Terrace 2A Session Chair: Louisa Meshi Ute Kolb, Sven Hovmöller |
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The development of automated diffraction tomography Johannes Gutenberg-University Mainz, Mainz, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=31
Electron crystallography - from slow 2D of simple structures to rapid crystal structure determinations in 3D of very complex structures Stockholm university, Stockholm, Sweden External Resource: https://www.xray.cz/iucrv/vidp.asp?id=32
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6:10pm - 7:00pm | KN-11: Dithiadiazolyl radicals as building blocks for molecular magnetic materials Location: Terrace 2B Session Chair: Václav Petříček Delia Haynes |
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Dithiadiazolyl radicals as building blocks for molecular materials Stellenbosch University, Stellenbosch, South Africa External Resource: https://www.xray.cz/iucrv/vidp.asp?id=33
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6:10pm - 7:00pm | KN-12: Structural hybrid methods to probe membrane transport nanomachines in pathogenic bacteria Location: Club A Session Chair: Julie Bouckaert Natalie Strynadka |
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Hybrid structural methods to probe atomic features of the Type III Secretion Injectisome of Pathogenic Bacteria UBC, Vancouver, Canada External Resource: https://www.xray.cz/iucrv/vidp.asp?id=34
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7:15pm - 10:15pm | IUCr-2: IUCr assembly Location: Club H Session Chair: Sven Lidin Session Chair: Luc Van Meervelt Session Chair: Alex Ashcroft IUCr assembly 2 |