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, 12:42:45am CET
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Session Overview | |
Location: Terrace 2B 100 2nd floor |
Date: Sunday, 15/Aug/2021 | |
9:00am - 9:50am |
KN-2: The symbiosis of cryo-EM and X-ray crystallography in structure determination of large macromolecular systems Location: Terrace 2B Chair: Marcin Nowotny Holger Stark Atomic resolution structure determination by cryo-EM – where are the limits? |
10:20am - 12:45pm |
MS-6: Application of electron crystallography to functional materials Location: Terrace 2B Chair: Holger Klein Chair: Karla Balzuweit Invited: Mauro Gemmi (Italy), Maria Roslova (Germany) Introduction to session 10:25am - 10:55am 3D electron diffraction on nanoparticles with a complex structure. 10:55am - 11:25am Reliable structure determination of K-intercalated RuCl3 nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images 11:25am - 11:50am 3D-ΔPDF from electron diffraction data 11:50am - 12:15pm Electron diffraction for the promotion of stable and green metal-organic frameworks 12:15pm - 12:40pm Crystal structure of the Al78Mn17.5Pt4.5 phase as revealed by electron crystallography |
2:45pm - 5:10pm |
MS-14: Perovskites Location: Terrace 2B Chair: Chris Ling Chair: Philip Lightfoot Invited: James Rondinelli (USA), Joke Hadermann (Belgium) Introduction to session 2:50pm - 3:20pm Uncovering hidden complexity in oxygen deficient perovskites 3:20pm - 3:50pm Understanding the thermal expansion in layered perovskite chalcogenides 3:50pm - 4:10pm Octahedral tilting in Prussian blue analogues 4:10pm - 4:30pm Evidence for pressure induced ‘morphotropic’, octahedral tilt and ‘reentrant’ ferroelectric transitions in (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3 4:30pm - 4:50pm In situ imaging of ferroelastic domain dynamics in CsPbBr3 perovskite nanowires by nanofocused scanning X‑ray diffraction 4:50pm - 5:10pm Unraveling the mysterious intermediate state in Zr-rich PbZr1-xTixO3 |
6:10pm - 7:00pm |
KN-4: Crystal forms in pharmaceutical applications Location: Terrace 2B Chair: Marijana Đaković Susan Reutzel-Edens Crystal forms in pharmaceutical applications: Olanzapine, a gift to crystal chemistry that keeps on giving |
Date: Monday, 16/Aug/2021 | |
9:00am - 9:50am |
KN-8: Order and disorder in metal-ion battery materials Location: Terrace 2B Chair: Radovan Cerny Artem Abakumov Order and disorder in metal-ion battery materials |
10:20am - 12:45pm |
MS-18a: Phase transitions in complex materials (structure and magnetism) I Location: Terrace 2B Chair: Yuichi Shimakawa Chair: Alexandra Gibbs Invited: Midori Amano Patino (Japan), Patrick Woodward (USA) Introduction to session 10:25am - 10:55am Phase Transitions in Hybrid Layered Halide Perovskites – Hydrogen Bonding Meets Octahedral Tilting 10:55am - 11:25am Complex A-site magnetism in quadruple perovskite materials 11:25am - 11:45am Charge order-disorder crossover and Co-O bond anomalies in the Co3O2BO3 ludwigite 11:45am - 12:05pm Competition between spin-orbit coupling and molecular orbital crystal in pyrochlore ruthenate In2Ru2O7 12:05pm - 12:25pm Cation order and magnetic behaviour in mixed metal bismuth scheelite Bi3FeMo2O12 12:25pm - 12:45pm Correlated disorder-to-order crossover in the local structure of KxFe2-ySe2-zSz superconductor |
2:45pm - 5:10pm |
MS-31: Recent advances in instrumentation Location: Terrace 2B Chair: Ehrenfried Zschech Chair: Michele Cianci Invited: Wenbing Yun (USA), Andrew Thomson (France) Introduction to session 2:50pm - 3:20pm Evolutions in Synchrotron based Integrated Structural Biology at SOLEIL 3:20pm - 3:40pm Optimised high energy data collection in protein crystallography with a CdTe based detector 3:40pm - 4:00pm The upgrade of ID29: a novel instrument for Time resolved serial crystallography experiment at the ESRF Extremely Brilliant Source 4:00pm - 4:20pm Development of a high pressure option for neutron scattering experiments at low temperatures and high magnetic fields at the MLZ 4:20pm - 4:40pm MetalJet X-ray Source for time resolved and in-situ SAXS 4:40pm - 5:10pm Holistically Optimized Laboratory XAS Systems |
6:10pm - 7:00pm |
KN-11: Dithiadiazolyl radicals as building blocks for molecular magnetic materials Location: Terrace 2B Chair: Václav Petříček Delia Haynes Dithiadiazolyl radicals as building blocks for molecular materials |
Date: Tuesday, 17/Aug/2021 | |
9:00am - 9:50am |
KN-14: Quantum crystallography and spintronic materials Location: Terrace 2B Chair: Krzysztof Wozniak Piero Macchi Quantum crystallography and spintronic materials |
10:20am - 12:45pm |
MS-39: Quantum crystallography in materials science Location: Terrace 2B Chair: Simon Grabowsky Chair: Jean-Michel Gillet Invited: Rebecca Scatena (UK), Cherif Matta (Canada) Introduction to session 10:25am - 10:55am Formate-mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Applicability criteria for the GKA rules 10:55am - 11:25am The Electric Field of ATP-Synthase 11:25am - 11:45am Thermal stability of Glass forming Metal-Organic Framework: Role of metal-ligand bonding 11:45am - 12:05pm Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors 12:05pm - 12:25pm Towards the measurement of bonding electron densities in nanostructured materials 12:25pm - 12:45pm Towards accurate positions of hydrogen atoms bonded to heavy metal atoms |
Date: Wednesday, 18/Aug/2021 | |
9:00am - 9:50am |
KN-17: In-situ and In-operando diffraction Studies of Li Ion Battery Electrodes Location: Terrace 2B Chair: Radovan Cerny Gwenaelle Rousse In-situ and In-operando diffraction Studies of Li Ion Battery Electrodes |
10:20am - 12:45pm |
MS-43: Solid state reactions and dynamics Location: Terrace 2B Chair: Franziska Emmerling Chair: Javier Marti-Rujas Invited: Hiroyoshi Ohtsu (Japan), Paolo Pio Mazzeo (Italy) Introduction to session 10:25am - 10:55am Stepwise evolution of molecular nanoaggregates inside the pores of a highly flexible Metal-Organic Framework. 10:55am - 11:25am Kinetic assembly of coordination networks creates flexible and functional materials 11:25am - 11:45am In-situ XRD and PDF investigation of battery fluoride materials MF3.3H2O (M = Fe, Cr) in controlled atmosphere: accessing new phases with controlled chemistry 11:45am - 12:05pm Light- and temperature-induced linkage isomerism in a series of NiII, CuII and CoIII complexes in the solid state 12:05pm - 12:25pm Studies of the functional characteristics of adaptive X-ray optical elements based on combination of longitudinal and transverse acoustic waves in wide frequency ranges 12:25pm - 12:45pm In situ control of Photochromic properties with dual photoreactive soft crystal |
2:45pm - 5:10pm |
MS-54: Materials for energy conversion and storage Location: Terrace 2B Chair: Jean-Marc Joubert Chair: Stefan Adams Invited: Yaroslav Filinchuk (Belgium), Kent Griffith (USA) Introduction to session 2:50pm - 3:20pm Accessing micro- and macroscopic pictures of gas adsorption by in situ powder diffraction 3:20pm - 3:50pm Parallel and serial reduction pathways in complex oxide lithium-ion battery anodes 3:50pm - 4:10pm Metal hydroborates as solid-state electrolytes 4:10pm - 4:30pm Atomistic modelling as a complementary tool for diffraction studies 4:30pm - 4:50pm Degradation mechanisms and thermal stability of of vacancy-free Na2Fe[Fe(CN)6]: The impact of water and guest cations 4:50pm - 5:10pm Structure-properties correlations unlocked through exquisitely sensitive powder diffraction |
6:10pm - 7:00pm |
KN-20: The benefits of Scanning Precession Electron Diffraction to access to the crystallographic phases and orientations of nanomaterials Location: Terrace 2B Chair: Louisa Meshi Edgar Rauch The benefits of Scanning Precession Electron Diffraction to access to the crystallographic phases and orientations of nanomaterials |
Date: Thursday, 19/Aug/2021 | |
9:00am - 9:50am |
KN-23: Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging Location: Terrace 2B Chair: Juan Manuel Garcia-Ruiz Virginie Chamard Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging approaches |
10:20am - 12:45pm |
MS-57: Neutron scattering - sources, applications Location: Terrace 2B Chair: Matthew Paul Blakeley Chair: Flora Meilleur Chair: Esko Oksanen Invited: Gloria Borgstahl (USA), Svetlana Antonyuk (UK) Introduction to session 10:25am - 10:55am Direct detection of concerted proton and electron transfer in human manganese superoxide dismutase 10:55am - 11:25am Damage-free structures of green copper nitrite reductase obtained by neutron crystallography and XFEL 11:25am - 11:45am Modelling and refinement of hydrogens: new developments in CCP4 11:45am - 12:05pm Finding the Goldilocks zone for chemical crystallography via Laue single-crystal neutron diffraction – what have we learned from KOALA to improve KOALA 2.0? 12:05pm - 12:25pm An automatised hydrogen orientation procedure for neutron protein crystallography 12:25pm - 12:50pm Amplifying hydrogen: neutron diffraction using Dynamic Nuclear Polarization |
2:45pm - 5:10pm |
MS-67: Crystallization mechanisms of small molecule systems Location: Terrace 2B Chair: Duane Choquesillo-Lazarte Invited: Ian Rosbottom (UK), Aurora Cruz-Cabeza (UK) Introduction to session 2:50pm - 3:20pm CAN MOLECULAR FLEXIBILITY CONTROL CRYSTALLISATION? 3:20pm - 3:50pm Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physicochemical Properties 3:50pm - 4:10pm Bridging the nucleation step – the link of molecular interactions in dilute solutions and the crystal structure 4:10pm - 4:30pm Controlling polymorphism of pharmaceutical cocrystals via polymer assisted cocrystallization in continuous processes 4:30pm - 4:50pm Crystallization of anionic small molecules with the help of a cation screen 4:50pm - 5:10pm The Future of Co-crystallisation: A New Workflow Based on AI Predictions, the Crystal16 Platform and Electron Diffraction |
6:10pm - 7:00pm |
KN-27: The crystal and the rose: On the impact of crystals and crystallography in art and mind Location: Terrace 2B Chair: Abel MORENO Juan Manuel García-Ruiz The crystal and the rose: On the impact of crystals and crystallography on arts and mind |
Date: Friday, 20/Aug/2021 | |
9:00am - 9:50am |
KN-29: Crystal engineering of adaptive smart materials: from mechanical bending to self-healing Location: Terrace 2B Chair: Masaki Kawano Malla Reddy Crystal engineering of adaptive smart materials: from mechanical bending to self-healing |
10:20am - 12:45pm |
MS-73: Machine learning in biological and structural sciences Location: Terrace 2B Chair: Rita Giordano Chair: Harold Roger Powell Invited: Melanie Vollmar (UK), Sergei Grudinin (France) Introduction to session 10:25am - 10:55am Predicting experimental phasing success for data triaging 10:55am - 11:25am Deep learning entering the post-protein structure prediction era : new horizons for structural biology 11:25am - 11:45am How machine learning can supplement traditional quality indicators - and the human eye: A case study 11:45am - 12:05pm Learning structure-energy relationships for the prediction of molecular crystal structures 12:05pm - 12:25pm New generalized crystallographic descriptors for structural machine learning 12:25pm - 12:45pm Analysis of pre-edge XANES spectra of Fe:SiO4 system by using machine learning methods. |
2:45pm - 5:10pm |
MS-87: Topological materials Location: Terrace 2B Chair: Yugui Yao Chair: Wenhui Duan Chair: Avadh B. Saxena Invited: Tomasz Dietl (Poland), Xiang Li (China) Introduction to session 2:50pm - 3:20pm Phase separations and nematicity of transition metal impurities 3:20pm - 3:50pm Pressure-induced phase transitions and superconductivity in a black phosphorus single crystal 3:50pm - 4:10pm Unconventional states and topological defects in Fe-langasite 4:10pm - 4:30pm Magnetic excitations and structure of the topological semimetal YbMnSb2 4:30pm - 4:50pm Occupancy disorder and magnetism in tetradymite based topological insulators 4:50pm - 5:10pm Topological analysis of local heteropolyhedral substitutions in the eudialyte-related structures |
6:10pm - 7:00pm |
KN-32: Crystallography and cultural heritage - On beauty, science and passion Location: Terrace 2B Chair: Jose Miguel Delgado Gilberto Artioli Crystallography and cultural heritage - On beauty, science and passion |
Date: Saturday, 21/Aug/2021 | |
9:00am - 9:50am |
KN-36: Metadata and checkCIF for raw diffraction data in realising ultimate crystallographic objectivity Location: Terrace 2B Chair: John Richard Helliwell Loes Kroon-Batenburg Metadata and checkCIF for raw diffraction data and their role in realising crystallographic science objectivity |
10:20am - 12:45pm |
MS-93: Non-covalent interactions in crystal engineering I Location: Terrace 2B Chair: Giuseppe Resnati Chair: Petra Bombicz Invited: Deepak Chopra (India), Karah Knope (USA) Introduction to session 10:25am - 10:55am Understanding s- and π-hole centered interactions in crystals from electron density analysis 10:55am - 11:25am Harnessing non-covalent interactions towards the isolation of novel actinide structural units 11:25am - 11:45am Stacking interactions of chelate rings of transition metal complexes 11:45am - 12:05pm Activating chalcogen bonding in alkylseleno/alkyltelluro acetylenes: Helical arrangements and crystal engineering strategies 12:05pm - 12:25pm Hydrogen bond architecture in a series of allylamine and normal alcohols (C1-C10) cocrystals. 12:25pm - 12:45pm Expanding the crystal form landscape: emerging computational tools for the discovery of eutectic composites and higher-order cocrystals of organic compounds |
2:45pm - 5:10pm |
MS-102: Crystallography using large volume presses and diamond anvil cells Location: Terrace 2B Chair: Shanti Deemyad Chair: Ronald MILETICH Invited: Natalia Dubrovinskaia (Germany), Siddharth Saxena (UK) Introduction to session 2:50pm - 3:20pm Evolution of Structural, Magnetic and Electronic Properties with Pressure in TMPX3 van-der-Waals Compounds 3:20pm - 3:50pm Materials synthesis and crystallography at extreme pressure-temperature conditions 3:50pm - 4:10pm Salts of guanine and alkali metals: preparation and structural study at broad range of T, P 4:10pm - 4:30pm Phase diagram of carbon dioxide revisited 4:30pm - 4:50pm X-ray study of krypton and xenon under pressure reveals the mechanism of martensitic transformations |
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