XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 1st Nov 2024, 12:47:23am CET
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Session Overview | |
Location: Terrace 2A 130 2nd floor |
Date: Sunday, 15/Aug/2021 | |
9:00am - 9:50am |
KN-1: Quantum Crystallography: Past, Present, and Future Location: Terrace 2A Chair: Krzysztof Wozniak Dylan Jayatilaka Quantum crystallography: past, present, and future |
10:20am - 12:45pm |
MS-5a: Crystal structure prediction Location: Terrace 2A Chair: Qiang Zhu Invited: Ivan Kruglov (Russia), Graeme Day (UK) Introduction to session 10:25am - 10:55am T-USPEX - novel method for crystal structure prediction at finite temperatures 10:55am - 11:25am Functional materials exploration through evolutionary searching and large-scale crystal structure prediction 11:25am - 11:45am Design of metal-organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening 11:45am - 12:05pm CCDCGAN: Deep learning prediction of crystal structures 12:05pm - 12:25pm Computational design and prediction of solid-state properties of metal-organic frameworks 12:25pm - 12:45pm Computational search for new high-TC superconductors based on lanthanoid and actinoid hydrides at moderate pressures |
1:30pm - 2:30pm |
CS-1: Commercial session: Bruker / Incoatec Location: Terrace 2A Chair: Martin Adam Chair: Joerg Wiesmann 60 min company presentation |
2:45pm - 5:10pm |
MS-16: Pre and post publication peer review of crystallographic data Location: Terrace 2A Chair: Mariusz Jaskolski Chair: Anthony Linden Invited: Stephen K. Burley (USA), Brian McMahon (UK) Introduction to session 2:50pm - 3:20pm Celebrating the 50th Anniversary of the Protein Data Bank – Prepublication Peer Review and Validation of Small-Molecule Ligands Bound to Proteins and Nucleic Acids 3:20pm - 3:50pm Data scrutiny in IUCr journals 3:50pm - 4:15pm Crystallographic review - perspectives from a chemical structural database 4:15pm - 4:40pm How not to publish structural results 4:40pm - 5:05pm Evolution of macromolecular model quality |
6:10pm - 7:00pm |
KN-5: State of the art understanding of diffraction from aperiodic crystals Location: Terrace 2A Chair: Ma. Louise Antonette Navarro De Las Peñas Uwe Grimm Diffraction from aperiodic crystals: the state of the art |
Date: Monday, 16/Aug/2021 | |
9:00am - 9:50am |
KN-7: Electron crystallography of molecular crystals Location: Terrace 2A Chair: Václav Petříček Lukáš Palatinus Electron crystallography of molecular crystal |
10:20am - 12:45pm |
MS-19: Crystal structures of pharmaceutical and organic compounds from electron diffraction Location: Terrace 2A Chair: Ute Kolb Chair: Petr Brazda Invited: Enrico Mugnaioli (Italy), Brent Nannega (USA) Introduction to session 10:25am - 10:55am Combining MicroED and GIWAXS for determining structure and orientation of organic semiconductor thin films 10:55am - 11:25am Strategies for structure solution of small-molecule organics by 3D ED using a small beam 11:25am - 11:45am The crystal structure determination of an organic dye with triclinic symmetry by electron diffraction 11:45am - 12:05pm Refinement with multipolar scattering factors 12:05pm - 12:25pm Improving data quality for 3D electron diffraction (3DED) by Gatan Image Filter 12:25pm - 12:45pm 3D electron diffraction: a dedicated device for structural elucidation of nanocrystalline particles |
1:30pm - 2:00pm |
CS-2: Commercial session: Xenocs Location: Terrace 2A Chair: Jerome Boutant 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 Chair: Milan Dopita 30 min company presentation |
2:45pm - 5:10pm |
MS-32: Recent advances in electron crystallography techniques Location: Terrace 2A Chair: Jim Ciston Chair: Mauro Gemmi Invited: Hongyj Xu (Sweden), Emanuela Liberti (UK) Introduction to session 2:50pm - 3:20pm Quantitative electron ptychography for simultaneous light and heavy elements atom counting 3:20pm - 3:50pm Structure Determination of Biomolecules by 3D Electron Diffraction 3:50pm - 4:10pm QCBED-DFT: Experimentally constrained density functional theory 4:10pm - 4:30pm Precise lattice parameters through distortions refinement using circular harmonics 4:30pm - 4:50pm Direct Imaging of Metal Additives on Au Nanocube Surface Using 4D-STEM 4:50pm - 5:10pm Real space frequency analysis of electron diffuse scattering for lattice distortion determination in real crystals |
6:10pm - 7:00pm |
KN-10: Gjonnes medal lecture Location: Terrace 2A Chair: Louisa Meshi Ute Kolb, Sven Hovmöller The development of automated diffraction tomography Electron crystallography - from slow 2D of simple structures to rapid crystal structure determinations in 3D of very complex structures |
Date: Tuesday, 17/Aug/2021 | |
9:00am - 9:50am |
KN-13: Structural flexibility and disorder in functional materials Location: Terrace 2A Chair: Brendan Kennedy Andrew Goodwin Structural flexibility and disorder in functional materials |
10:20am - 12:45pm |
MS-37: Total scattering Location: Terrace 2A Chair: Pierre Bordet Chair: Emil Bozin Invited: Stephan Rosenkranz (USA), Bo Brummerstedt Iversen (Denmark) Introduction to session 10:25am - 10:55am Pair Distribution Function Analysis in Materials Science 10:55am - 11:25am Recent developments in measuring and analysing large 3D volumes of scattering data to investigate the role of complex disorder on crystalline materials properties 11:25am - 11:45am Extracting interface correlations from the pair distribution function of composite materials 11:45am - 12:05pm Total scattering at grazing incidence to study real thin film systems at variable temperature 12:05pm - 12:25pm Magnetic pair distribution function analysis of antiferromagnetic semiconductor MnTe 12:25pm - 12:45pm The local structure fingerprint of dual orbital degeneracy lifting in a strongly correlated electron system |
1:30pm - 2:00pm |
CS-4: Commercial session - MiTeGen: Innovations in Crystallography and CryoEM Location: Terrace 2A Chair: Milan Dopita 30 min company presentation |
Date: Wednesday, 18/Aug/2021 | |
9:00am - 9:50am |
KN-16: MicroED: conception, practice and future opportunities Location: Terrace 2A Chair: Louisa Meshi Tamir Gonen MicroED: conception, practice and future opportunities |
10:20am - 12:45pm |
MS-48: Combination of X-rays and electrons for structure characterization Location: Terrace 2A Chair: Joke Hadermann Chair: Junliang Sun Invited: Stef Smeets (Netherlands), Tatiana Gorelik (Germany) Introduction to session 10:25am - 10:55am X-ray powder diffraction and electron single crystal diffraction – two techniques for structure analysis of nanocrystals 10:55am - 11:25am In the age of electrons, do we still need powder diffraction? 11:25am - 11:45am The long-time elusive structure of magadiite,solved by 3D electron diffraction and model building 11:45am - 12:05pm Structure and stability of δ-indomethacin 12:05pm - 12:25pm A Novel High-Pressure Tin Oxynitride Sn2N2O 12:25pm - 12:45pm Low Dose Electron Diffraction Tomography (LD-EDT) in TEM: Application on an hydrated Al arsenate mineral |
2:45pm - 5:10pm |
MS-52: Combining X-ray diffraction and spectroscopy to characterise materials Location: Terrace 2A Chair: Carlo Meneghini Chair: Siegbert Schmid Invited: Ilaria Carlomagno (Italy), Marco Giorgetti (Italy) Introduction to session 2:50pm - 3:20pm Structure and charge monitoring of battery materials: long range vs. short range in Prussian Blue Analogous 3:20pm - 3:50pm Diffraction and Spectroscopy: characterising thin ferromagnetic films from the local scale to the long-range... and beyond 3:50pm - 4:10pm Combining X-ray absorption and diffraction to relate structure to the activity in catalysts for CO2 valorization reactions 4:10pm - 4:30pm XAS, IR and XRD analysis for structural characterization of rare minerals: new occurrence of demantoid garnets in Sa Spinarbedda mine (Sardinia – Italy) 4:30pm - 4:50pm Effects of Li+ addition rate during the synthesis of LiFePO4: Combining X-ray diffraction and spectroscopy techniques to determine average and local structure. 4:50pm - 5:10pm Ultraviolet-assisted synthesis and structural characterization of the Pd nanoparticles on the CeO2 substrate |
6:10pm - 7:00pm |
KN-19: X-ray absorption spectroscopy and materials science: recent advances Location: Terrace 2A Chair: Giuliana Aquilanti Federico Boscherini X-ray absorption spectroscopy and materials science: recent advances |
Date: Thursday, 19/Aug/2021 | |
9:00am - 9:50am |
KN-22: Record High superconductivity in sodalite-like rare-earth hydrides stabilized at high pressures Location: Terrace 2A Chair: Arthur Haozhe Liu Yanming Ma Clathrate Superhydrides Under High Pressure Conditions: A Class of Extraordinarily Hot Conventional Superconductors |
10:20am - 12:45pm |
MS-59: Crystal chemistry with emerging technology I Location: Terrace 2A Chair: Consiglia Tedesco Chair: Toru Asahi Invited: Sota Sato (Japan), Marijana Dakovic (Croatia) Introduction to session 10:25am - 10:55am Functional crystalline materials based on macrocyclic nanochannels 10:55am - 11:25am Variable adaptability of coordination polymers of cadmuim(II) to external mechanical stimuli 11:25am - 11:45am In situ photoswitching of spirorhodamines isomers in solid-state 11:45am - 12:05pm The pancake-bonding of semiquinone radicals under variable pressure and temperature conditions. 12:05pm - 12:25pm Structural chemistry of azulenes 12:25pm - 12:45pm Understanding the role of non-covalent interactions in the acridine with different acids of salt molecules |
2:45pm - 5:10pm |
MS-71a: Disordered materials: spectroscopic and scattering techniques I Location: Terrace 2A Chair: Simon Billinge Chair: Angela Trapananti Invited: Takeshi Egami (USA), Shinya Hosokawa (Japan) Introduction to session 2:50pm - 3:20pm What does the structure of liquid mean? 3:20pm - 3:50pm Hyper-ordered structures and glass-forming abilities of Pd-based metallic glasses 3:50pm - 4:10pm Introducing the Pair-Angle Distribution Function: many-atom statistics of crystals and disordered materials 4:10pm - 4:30pm Group 13 precursor structures and their effect on oxide nanocrystal formation 4:30pm - 4:50pm Extracting local symmetry of liquid metals from extended x-ray absorption fine structure using deep neural network 4:50pm - 5:10pm Disorder and dynamics of free and caged molecules in crystals |
6:10pm - 7:00pm |
KN-26: Complexity in crystals and minerals Location: Terrace 2A Chair: Milan Rieder Sergey Krivovichev Natural polyoxometalates: diversity, complexity and divergence from synthetic chemistry |
7:10pm - 7:50pm |
PL-2: In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods Location: Terrace 2A Chair: Juergen Senker Clare Grey In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods |
Date: Friday, 20/Aug/2021 | |
9:00am - 9:50am |
KN-28: 4th generation SR and XFEL facilities: new era in crystallography and material science Location: Terrace 2A Chair: Elena Boldyreva Aleksandr Blagov Fourth-generation Synchrotron radiation and XFEL facilities: new era in crystallography and material science. |
10:20am - 12:45pm |
MS-80: 4th generation SR and XFEL Facilities Location: Terrace 2A Chair: Makina Yabashi Chair: Sofia Diaz-Moreno Invited: Jean Susini (France) Introduction to session 10:25am - 10:55am The ultra-low emittance synchrotron storage rings: a new paradigm for matter characterization. 10:55am - 11:15am Ultrafast structural changes in matter induced by intense X-ray free-electron laser pulses 11:15am - 11:35am Pink-beam serial femtosecond crystallography for accurate structure factor determination at an X-ray free electron laser 11:35am - 11:55am Towards a structural biology at organism relevant temperature and chemical conditions 11:55am - 12:15pm Ultrafast dynamical diffraction wavefronts in strained Si imagined with Tele-ptychography Advances with EIGER2 (CdTe) detectors for Synchrotron and Laboratory |
2:45pm - 5:10pm |
MS-83: High pressure crystallography Location: Terrace 2A Chair: Lars Ehm Chair: Jon Henry Eggert Chair: Vitali Prakapenka Chair: Przemyslaw Dera Merged sessions Introduction to session 2:50pm - 3:20pm Experimental measures of the orientation dependence of the B1-B2 transformation in shock-compressed MgO 3:20pm - 3:50pm Simultaneous imaging and diffraction of phase transitions at intermediate compression rates 3:50pm - 4:10pm Phase Changes in Dynamically Compressed Water 4:10pm - 4:30pm Investigations of the high-pressure, high-temperature behaviour of Au using laser-driven dynamic compression 4:30pm - 4:50pm Mineral inclusions as models to characterize deviatoric stress in single crystals 4:50pm - 5:10pm High-pressure low-temperature phase transitions and structural development in quasi-two-dimensional transition metal oxychlorides |
6:10pm - 7:00pm |
KN-31: The contribution of crystallography to new vaccine formulations Location: Terrace 2A Chair: Graciela Carlota Díaz de Delgado Marcia Fantini Using crystallography tools to improve vaccine formulations |
Date: Saturday, 21/Aug/2021 | |
9:00am - 9:50am |
KN-35: The Science of Symmetry Breaking Location: Terrace 2A Chair: Oksana Zaharko Harold Stokes The science of symmetry breaking: A personal journey |
10:20am - 12:45pm |
MS-90: Structure solution and poorly crystalline materials Location: Terrace 2A Chair: Angela Altomare Invited: Martin Schmidt (Germany), Katharine Page (USA) Introduction to session 10:25am - 10:55am Wrong organic crystal structures solved and refined from powder data 10:55am - 11:25am Probing Chemical Short-range Order and other Nanoscale Motifs in the Solid State 11:25am - 11:45am Multiscale structural decoding of fibrous materials by SAXS and WAXD 11:45am - 12:05pm Polarized resonant soft X-ray scattering measurements in polymer-grafted nanoparticles 12:05pm - 12:25pm Understanding Order and Correlation in Liquid Crystals by Fluctuation Scattering 12:25pm - 12:45pm Using the Pair Angle Distribution Function for Analysing Protein Structure |
2:45pm - 5:10pm |
MS-104: Diffraction imaging, grain mapping in materials and art Location: Terrace 2A Chair: Jonathan Paul Wright Chair: Sine Larsen Invited: Ashley Bucsek (USA), Frederik Vanmeert (Belgium) Introduction to session 2:50pm - 3:20pm Macroscopic X-ray powder diffraction imaging for the study of oil paintings 3:20pm - 3:50pm A multiscale, multimodal approach to studying static recrystallization in Mg-3Zn-0.1Ca 3:50pm - 4:10pm Trindex - 3D Grain Orientation Mapping with Neutron Imaging 4:10pm - 4:30pm New advanced tools for processing and analysis of 2D X-ray diffraction data: XRD2DScan software 7.0 4:30pm - 4:50pm Visualizing the Dynamics of Subsurface Defects with Time-Resolved Dark-Field X-ray Microscopy 4:50pm - 5:10pm Diffraction imaging and tomography investigations on the hydration of gypsum plaster |
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