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Session Overview | |
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Location: Club H 100 1st floor |
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| 2:00pm - 5:00pm |
School - Electron 4: Electron Crystallography School Location: Club H Chair: Xiaodong Zou Chair: Louisa Meshi Chair: Lukáš Palatinus |
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| 10:20am - 12:45pm |
MS-7: High troughput vs. careful planning: How to get the best data? Location: Club H Chair: John Richard Helliwell Chair: Selina Lea Sophie Storm Invited: Danny Axford (UK), Aina Cohen (USA) Introduction to session 10:25am - 10:55am Next-generation Automation and Remote-access Crystallography 10:55am - 11:25am Strength in Numbers: Exploiting the space between single crystal oscillation and serial femtosecond crystallography 11:25am - 11:45am Towards High-Throughput Autonomous Infrared Spectromicroscopy 11:45am - 12:05pm Strategy in the age of 360° sweeps 12:05pm - 12:25pm Exploring the mechanism of elastically flexible crystals by automatic analysis Finding the optimal resolution cutoff with PAIREF |
| 2:45pm - 5:10pm |
MS-12: Quantum crystallographic studies on intra/inter-molecular interactions Location: Club H Chair: Anna Maria Makal Chair: Chérif F. Matta Invited: Jacob Overgaard (Denmark), Benoit Guillot (France) Introduction to session 2:50pm - 3:20pm Beyond multipolar pseudoatom transferability: accounting for intermolecular polarization effects in protein-ligand complexes. 3:20pm - 3:50pm Using advanced X-ray and neutron diffraction techniques in single molecule magnets research 3:50pm - 4:10pm Use of transferrable multipoles to extend the range of X-ray charge density study to variable-temperature and high pressure 4:10pm - 4:30pm NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules 4:30pm - 4:50pm Organic eutectics: characterization, microstructural evolution, and properties. 4:50pm - 5:10pm Strength and nature of host-guest interactions in metal-organic frameworks from a quantum chemical perspective |
| 7:15pm - 10:15pm |
IUCr: IUCr assembly Location: Club H Chair: Sven Lidin Chair: Alex Ashcroft Chair: Luc Van Meervelt IUCr assembly 1 Videos: Finance report -
Part 2 |
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| 10:20am - 12:45pm |
MS-24: Data-driven discovery in crystallography Location: Club H Chair: Olivier C. Gagné Chair: Anton Oliynyk Invited: Wenhao Sun (USA), Aria Mansouri Tehrani (Switzerland) Introduction to session 10:25am - 10:55am Unsupervised Knowledge Discovery in ‘Big’ Materials Data 10:55am - 11:25am Predicting ground state and metastable crystal structures using elemental and phonon mode 11:25am - 11:45am Beyond the constraints of chemistry: Crystal structure discovery in particle simulations 11:45am - 12:05pm Data-driven approaches on pair distribution function data: matrix factorization and clustering 12:05pm - 12:25pm First-principle diffraction simulations as a tool to solve the nanodiffraction problem 12:25pm - 12:45pm Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database |
| 12:45pm - 2:45pm |
Meeting ECA1: ECA Council Meeting Location: Club H Chair: Udo Heinemann Chair: Arie van der Lee ECA council meeting 1 |
| 2:45pm - 5:10pm |
MS-30: Magnetic structures of novel and functional materials Location: Club H Chair: Virginie Simonet Chair: Václav Petříček Invited: Wei Tian (USA), Jonathan White (Switzerland) Introduction to session 2:50pm - 3:20pm IInvestigating the nature of the magnetoelectric coupling in molecular (ND4)2[FeCl5(D2O)] via neutron scattering studies 3:20pm - 3:50pm Multi-k magnetic phases and topological charges in the candidate Weyl semimetal CeAlGe 3:50pm - 4:10pm Novel incommensurate magnetic phase in the magnetoelectric Sr-doped cobaltate CaBaCo4O7 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 4:30pm - 4:50pm Structural phase transition and magnetic phase diagram of the lacunar spinel GaMo4Se8 4:50pm - 5:10pm Neutron powder diffraction studies of magnetic transitions in Fe-based orthorhombic perovskites |
| 7:15pm - 10:15pm |
IUCr-2: IUCr assembly Location: Club H Chair: Sven Lidin Chair: Luc Van Meervelt Chair: Alex Ashcroft IUCr assembly 2 |
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| 10:20am - 12:45pm |
SMS-3: Online crystallography: Tools, apps and web services Location: Club H Chair: Eugene Krissinel Chair: Christian Bertram Hübschle Invited: Mois Ilia Aroyo (Spain), Victor Lamzin (Germany) Introduction to session 10:25am - 10:55am Symmetry database of International Tables online 10:55am - 11:25am Macromolecular Model Building Over the Web 11:25am - 11:45am Live monitoring onsite, remote and unattended data collection on synchrotron MX beamlines 11:45am - 12:05pm Introduction to invariant-based machine learning for periodic crystals 12:05pm - 12:25pm Solving Macromolecular Structures Online with CCP4 12:25pm - 12:45pm eSPC, an Online Data Analysis Platform for Molecular Biophysics |
| 12:45pm - 2:45pm |
ECA-ECM: ECM programme committees Location: Club H Chair: Sylvain Ravy ECM programme committee meetings -Versaille,Padova |
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| 10:20am - 12:45pm |
MS-44: Beyond pure point diffraction: Theory and application of diffuse scattering Location: Club H Chair: Nicolae Strungaru Chair: Uwe Grimm Invited: Chrizaldi Neil Manibo (Germany), Ella Mara Schmidt (Germany) Introduction to session 10:25am - 10:55am The mathematics of absolutely continuous diffraction 10:55am - 11:25am Mean field theory calculations to model single crystal diffuse scattering 11:25am - 11:45am KOSSEL LINES AND X-RAY LOCALIZED CONICAL MODES 11:45am - 12:05pm Characterization of the correlated disorder in Ge2Bi4Te7 12:05pm - 12:25pm Tuning of disordered local structure in Prussian Blue analogues 12:25pm - 12:45pm Implementation for coping with sample and instrument effects for reverse Monte Carlo modelling of total scattering data |
| 12:45pm - 2:45pm |
Meeting ECA2: ECA Council Meeting Location: Club H Chair: Udo Heinemann Chair: Arie van der Lee ECA council meeting 2 |
| 2:45pm - 5:10pm |
MS-56: Analysis of the fine structure in electron diffraction data Location: Club H Chair: Tatiana Gorelik Chair: Xiaodong Zou Invited: Paul Voyles (USA), Cheuk-Wai Tai (Sweden) Introduction to session 2:50pm - 3:20pm Approximate Rotational Symmetries in Electron Nanodiffraction from Amorphous Materials 3:20pm - 3:50pm Local structure analysis by pair distribution function obtained from a TEM 3:50pm - 4:10pm Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li1.2Ni0.13Mn0.54Co0.13O2 4:10pm - 4:30pm High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework 4:30pm - 4:50pm Scanning Nano-Structure Electron Microscopy - Hidden Potential for Evolving Systems 4:50pm - 5:10pm Information theory based plane symmetry classifications: revealing pseudo-symmetries in the presence of noise |
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| 10:20am - 12:45pm |
MS-64: In-situ and time resolved electron crystallography Location: Club H Chair: Andrew Alexander Stewart Chair: Eva Olsson Invited: David Flannigan (USA), Maria Batuk (Belgium) Introduction to session 10:25am - 10:55am Following structure evolution of SrFeOx in redox reactions using in situ 3D electron diffraction 10:55am - 11:25am Time-resolved TEM beyond fast detectors 11:25am - 11:50am Time resolved x-ray diffraction studies of prospective crystalline materials under dynamic ultrasonic loads 11:50am - 12:15pm Discovering and transforming precipitate phases in aluminium alloys using in situ transmission electron microscopy 12:15pm - 12:40pm Elucidation of Linker Motion in Metal-Organic Frameworks by Three-Dimensional Electron Diffraction |
| 1:00pm - 2:30pm |
Meeting - Quantum: Commission on Quantum Crystallography Open Meeting Location: Club H Chair: Paulina Maria Dominiak |
| 2:45pm - 5:10pm |
MS-66: Integrative structural biology: The next 50 years of the Protein Data Bank Location: Club H Chair: Stephen K. Burley Chair: Dina Schneidman Invited: Andrej Sali (USA), Fei Xu (China) Introduction to session 2:50pm - 3:20pm Crystal structure of the first orphan GPCR 3:20pm - 3:50pm From integrative structural biology to cell biology 3:50pm - 4:10pm Crystal and Cryo-EM structures provide insight into how pro-neurodegenerative SARM1 is activated and cleave NAD+. 4:10pm - 4:30pm Structural studies of Cysteine Synthase Complex obtained from Klebsiella pneumoniae. 4:30pm - 4:50pm Crystal structure of a complex between the electron-transfer partners arsenite oxidase and cytochrome c552, from the arsenite respiring bacterium Rhizobium sp. NT-26. 4:50pm - 5:10pm Structural evidence for active site complementation and diverse oligomerization in two bacterial α-L-Fucosidases from the same organism |
| 7:50pm - 10:15pm |
IUCr-3: IUCr assembly Location: Club H Chair: Sven Lidin Chair: Luc Van Meervelt Chair: Alex Ashcroft IUCr assembly 3 |
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| 10:20am - 12:45pm |
MS-78: Science meets art: X-ray spectrometry and X-ray diffraction in art and archaeology Location: Club H Chair: Gilberto Artioli Chair: Sebastian Bette Invited: Katrien Keune (Netherlands), Christoph Berthold (Germany) Introduction to session 10:25am - 10:55am Operation Night Watch: macro- and microscale X-ray imaging studies on the Rembrandts’ masterpiece The Night Watch in the Rijksmuseum. 10:55am - 11:25am X-ray Microdiffraction of Cultural Heritage: Potentials und Limitations 11:25am - 11:45am XRPD as a tool for the study of pigment-binder interactions: from metal formates to long-chain carboxylates 11:45am - 12:05pm Effects of soft tissue on the crystallographic changes to bone mineral upon heating 12:05pm - 12:25pm A multidisciplinary study unveils the nature of a Roman ink of the I century AD 12:25pm - 12:45pm A new tool for ancient artefact conservation studies: Electron Diffraction Tomography to study blue corrosion product in Chinese Bronze sample |
| 1:00pm - 2:30pm |
ECA - SIG-2: ECA - SIG-2 Quantum Crystallography Location: Club H |
| 2:45pm - 5:10pm |
MS-85: Science meets art: Crystallography and cultural heritage Location: Club H Chair: Alicja Rafalska-Lasocha Chair: Petr Bezdicka Invited: Koen Janssens (Belgium), Sebastian Bette (Germany) Introduction to session 2:50pm - 3:20pm Fingerprinting Natural Ultramarine in 15th-17th century Netherlandish paintings 3:20pm - 3:50pm The variety of calcium bearing efflorescence phases - An explanation by crystal chemistry 3:50pm - 4:10pm Why is heptagonal symmetry so rare in art and architecture? 4:10pm - 4:30pm Crystallography vs. human masterpiece: Li20Mg6Cu13Al42, Mg9Ni6Ga14 and Mg3Ni2Ga structures vs. ivory puzzle balls 4:30pm - 4:50pm Information theory based symmetry classifications of more or less 2D periodic patterns in Islamic building ornaments and Hans Hinterreiter’s graphic art 4:50pm - 5:10pm Laboratory X-ray powder diffraction as a useful tool for identification of pigments and degradation products in portrait miniatures painted on ivory |
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| 10:20am - 12:45pm |
MS-96: Crystallography schools to promote interdisciplinarity in science Location: Club H Chair: Alice Brink Chair: Serena Chiara Tarantino Invited: Diego German Lamas (Argentina), Marielle Yasmine Agbahoungbata (Benin) Introduction to session 10:25am - 10:55am Crystallography schools and other educational activities in Latin America during the COVID-19 pandemic 10:55am - 11:25am X-TechLab training sessions in Benin: towards borderless science education 11:25am - 11:45am Crystallographic education in real and reciprocal spacechromechrome 11:45am - 12:05pm Teaching crystallographic symmetry in Latin America. A 10-year review and perspectives. 12:05pm - 12:25pm High impact crystallography skills development through local undergraduate curriculum and regional workshops and schools 12:25pm - 12:45pm Crystallography for all – Using the CSD to help promote interdisciplinarity in science |