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).
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Session Overview | |
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Location: 223-4 60 2nd floor |
| Date: Sunday, 15/Aug/2021 | |
| 10:20am - 12:45pm |
MS-3: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Location: 223-4 Chair: Yue-Biao Zhang Chair: Sergei Alexandrovich Sapchenko Introduction to session 10:25am - 10:55am From positive to colossal negative thermal expansion in a novel family of bimetallic imidazolates 10:55am - 11:25am Solvent-dependent phases and phase transformations of a family of 2D halogen-bonded networks 11:25am - 11:45am Structural features of the formation of Hydrogen bonded Organic Frameworks 11:45am - 12:05pm Preferences of Chirality and Polarity in Triglycine sulfate Crystals 12:05pm - 12:25pm Solid-state isolation of reactive complexes in a metal-organic framework matrix 12:25pm - 12:45pm Improvement of precision and sensitivity in refinement of crystal structure factors using zone-axis and Bragg-excited CBED patterns |
| 2:45pm - 3:45pm |
MS-5b: Crystal structure prediction Location: 223-4 Chair: Qiang Zhu Chair: Rajeev Ahuja Le mieux est l'enemi du bon; homology modelling with Phyre2 in a deep learning world 3:05pm - 3:25pm Prediction of the atomic structure of two-dimensional materials on substrates 3:25pm - 3:45pm Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics |
| 3:45pm - 5:15pm |
MS-15: Integrative methodologies for novel thin film structures Location: 223-4 Chair: David Babonneau Chair: Baerbel Krause Invited: Jolien Dendooven (Belgium), Byeongdu Lee (USA) Introduction to session 3:50pm - 4:20pm In situ study of noble metal atomic layer deposition processes using grazing incidence small angle X-ray scattering 4:20pm - 4:50pm Symmetry-breaking in double gyroid block copolymer film 4:50pm - 5:10pm Growth studies of thin films with total scattering in real time |
| Date: Monday, 16/Aug/2021 | |
| 10:20am - 12:45pm |
MS-22: Methods and software developments for magnetic-structure analysis Location: 223-4 Chair: J. Manuel Perez-Mato Invited: Juan Rodriguez-Carvajal (Spain), Václav Petříček (Czech Republic) Introduction to session 10:25am - 10:55am Jana2020 - Magnetic option 10:55am - 11:25am Developments in FullProf for magnetic structures determination in superspace 11:25am - 11:45am MagStREXS: a crystallographic software for magnetic structure determination through resonant X-ray magnetic diffraction data 11:45am - 12:05pm Asphericity of magnetisation density and anisotropy in rare-earth pyrochlores via polarized neutron diffraction and iterative entropy maximization 12:05pm - 12:25pm Magnetic x-ray standing waves 12:25pm - 12:45pm Global optimization of magnetic structure analysis by semidefinite relaxation method |
| 2:45pm - 5:10pm |
MS-29: Texture, strain and structure in metals and ceramics Location: 223-4 Chair: David Rafaja Ivnited: Efthymios Polatidis (Switzerland), Jana Šmilauerová (Czech Republic) Introduction to session 2:50pm - 3:20pm Tailoring the TRIP effect of austenitic stainless steels with selective laser melting 3:20pm - 3:50pm Phase transformation pathway in Ti-15Mo studied by in situ synchrotron x-ray diffraction 3:50pm - 4:10pm Microsecond time resolved X-ray diffraction for the fast determination of fatigue behavior beyond one billion cycles 4:10pm - 4:30pm Mechanisms of elastic-plastic deformation in magnesium alloy studied using neutron diffraction and crystallite group method 4:30pm - 4:50pm Texture and eco-piezoceramics 4:50pm - 5:10pm Superhardness in boron carbide through nanostructuration |
| Date: Tuesday, 17/Aug/2021 | |
| 10:20am - 12:45pm |
MS-40: New applications of coherent scattering Location: 223-4 Chair: Ian Robinson Chair: Christian Gutt Invited: Johanned Ihli (Switzerland), Foivos Perakis (Sweden) Introduction to session 10:25am - 10:55am Molecular movies with X-ray photon correlation spectroscopy 10:55am - 11:25am Visualizing the effect additives have on the nanostructure of individual bio-inspired calcite crystal 11:25am - 11:45am Cateretê: The Coherent X-ray Scattering Beamline at the 4th generation synchrotron facility SIRIUS 11:45am - 12:05pm Burning cups and donuts: what coherent X-rays can reveal about topological defects 12:05pm - 12:25pm Coherent diffraction imaging at space-group forbidden reflections 12:25pm - 12:45pm Machine Leaning approach to the phase problem in Bragg Coherent Diffraction Imaging |
| Date: Wednesday, 18/Aug/2021 | |
| 10:20am - 12:45pm |
MS-47a: Nanocrystalline materials I Location: 223-4 Chair: Cinzia Giannini Chair: Jinong Zhu Invited: Junliang Sun (China), Ulf Olsson (Sweden) Introduction to session 10:25am - 10:55am The colloidal structure of a regenerated cellulose fiber 10:55am - 11:25am Structure determination of nanocrystals 11:25am - 11:45am Thermal disorder and mechanical anisotropy in nanocrystals 11:45am - 12:05pm Interplay between size, morphology, microstructure defects and optoelectronic properties of CdSe nanocrystals 12:05pm - 12:25pm Spinel ferrite nanoparticles in core shell architecture for heat release 12:25pm - 12:45pm Monodisperse Cesium lead bromide perovskite nanocrystals (NCs) CsPbBr3 with bright and stable green photoluminescence for application light emitters devices. |
| 2:45pm - 5:10pm |
MS-55(47b): Nanocrystalline materials II Location: 223-4 Chair: Cinzia Giannini Chair: Jinong Zhu Introduction to session 2:50pm - 3:20pm Picometer-level core-shell structure in Pd nanocrystals revealed by total scattering 3:20pm - 3:40pm The journey from disorder to order: transformation of ferrite magnets investigated in situ by combined Bragg & total scattering analysis 3:40pm - 4:00pm Millisecond structural dynamics during the piezoelectric cycle of silk fibroin by synchrotron X-ray scattering & comparison with DFT calculation 4:00pm - 4:20pm A high-throughput method for combinatorial screening of metal nanoparticles using x-ray pair distribution function analysis 4:20pm - 4:40pm Controlling crystallization pathways and kinetics in multiferroic Bi2Fe4O9 4:40pm - 5:10pm Atomic pair distribution function analysis of goethite and/or hydroxyapatite functionalized cyclodextrin nanosponges |
| Date: Thursday, 19/Aug/2021 | |
| 10:20am - 12:45pm |
MS-63: Catalysis: functionalized materials studied by XRD and XAFS Location: 223-4 Chair: Valérie Briois Chair: Andreas Roodt Invited: Elisa Borfecchia (Italy), Ola F Wendt (Sweden) Introduction to session 10:25am - 10:55am Heterogenization of molecular catalysts: C–H activation and dehydrogenation 10:55am - 11:25am Understanding local structure and redox chemistry of metal ions in nanoporous catalysts by X-ray absorption spectroscopy 11:25am - 11:45am XAS and XRD analysis of active Pt and Pd sites in metal-organic framework UiO-67 11:45am - 12:05pm Structural dynamics of nanoalloy catalysts for Fuel Cells by in situ total x-ray scattering 12:05pm - 12:25pm The Hopeful Journey Towards Successful Tailoring Of Water (In)Soluble Cobalt Analogues As Potential Water Splitting Catalysts. 12:25pm - 12:45pm Structural and bandgap modification of KLaTiO4 hydrogen evolution catalyst |
| 1:00pm - 2:30pm |
ECA - SIG-12: ECA - SIG-12 Crystallography of Functional Materials Location: 223-4 |
| 2:45pm - 5:10pm |
MS-72: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Location: 223-4 Chair: Martin Dracinsky Chair: David Bryce Invited: Sharon Ashbrook (UK), Lyndon Emsley (Switzerland) Introduction to session 2:50pm - 3:20pm Investigating disorder in A2B2O7 ceramics for waste encapsulation using NMR crystallography 3:20pm - 3:50pm Structure determination of amorphous molecular solids by NMR crystallography 3:50pm - 4:05pm Anionic (dis)order and fluoride dynamics in complex transition metal oxyfluorides from NMR crystallography 4:05pm - 4:20pm NMR crystallography with microED 4:20pm - 4:35pm NMR-Assisted Crystallography: Imaging Active Site Chemistry with Protons 4:35pm - 4:50pm NMR assisted structure determination of coordination polymers 4:50pm - 5:05pm A Strategy for Determining the Atomic-Resolution Structure of Micro-/Nanocrystalline Composite Solids 5:05pm - 5:20pm A new NMR crystallographic protocol based on quadrupolar nuclei |
| Date: Friday, 20/Aug/2021 | |
| 10:20am - 12:45pm |
MS-77(71b): Disordered materials: spectroscopic and scattering techniques II Location: 223-4 Chair: Simon Billinge Chair: Angela Trapananti Invited: Lars G. M. Pettersson (Sweden), Maxwell Terban (Germany) Introduction to session 10:25am - 10:55am SpecSwap-RMC: A Generalized RMC Approach to Structure, Combining Scattering and Spectroscopic Data 10:55am - 11:25am Developing more precise structural descriptions of layered covalent organic frameworks using total scattering data 11:25am - 11:45am Order-disorder transitions in battery electrodes studied by operando X-ray scattering 11:45am - 12:05pm Insight into the structure of SiO2-supported Ni-Ga nanoparticles for catalytic application via X-ray absorption spectroscopy and total scattering 12:05pm - 12:25pm Tuneable Local Structure in Thermoelectric Crystals 12:25pm - 12:45pm Structure of complex aluminosilicate oxide-glasses: the role of zinc intermediate element. |
| 2:45pm - 5:10pm |
MS-82: Handling of big data in crystallography Location: 223-4 Chair: Wladek Minor Chair: Brinda Vallat Introduction to session 2:50pm - 3:20pm IRRMC (https:// proteindiffraction.org): Impact on quality of structures in PDB 3:20pm - 3:50pm A Gold Standard for the archiving of macromolecular diffraction data 3:50pm - 4:15pm Data evaluation on the fly: Auto-Rickshaw at the MX beamlines of the Australian Synchrotron 4:15pm - 4:40pm Rapid response to biomedical challenges and threats 4:40pm - 5:05pm Development of an on-the-fly data processing with information-lossless compression for CITIUS detectors at SPring-8 |
| Date: Saturday, 21/Aug/2021 | |
| 10:20am - 12:45pm |
MS-95: Advanced methods for analysis of XAFS and crystallographic data Location: 223-4 Chair: Marco Giorgetti Chair: Paula Macarena Abdala Invited: Paola D'angelo (Italy), Rocco Caliandro (Italy) Introduction to session 10:25am - 10:55am Multivariate analysis of X-ray diffraction and XAFS data 10:55am - 11:25am Advanced methods for the study of chemical systems by X-ray Absorption Spectroscopy 11:25am - 11:45am Analysis of XANES spectra for tektites using machine learning algorithms 11:45am - 12:05pm Treatment of disorder effects in X-ray absorption spectra by reverse Monte-Carlo simulations: CuMoO4 case 12:05pm - 12:25pm Novel advanced methods in XAS – XERT and Hybrid Techniques Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts |
| 2:45pm - 5:10pm |
MS-103: XAS and crystallography allied for geomaterials and environmental problems Location: 223-4 Chair: J. Fred Mosselmans Chair: Annalisa Martucci Invited: Giuseppe Cruciani (Italy), Georgia Cametti (Switzerland) Introduction to session 2:50pm - 3:20pm Immobilization and removal of hazardous elements by geomaterials: the harder and the softer solutions 3:20pm - 3:50pm Combining X-ray diffraction, X-ray absorption spectroscopy, and molecular dynamics simulations to probe metals in zeolites: the case of intergrown Cd2+-LEV/ERI 3:50pm - 4:10pm Adsorption and degradation mechanisms of perfluoroalkyl substances (PFAS) on Ag-exchanged FAU-type zeolite studied by in situ synchrotron X-ray diffraction and thermal analysis/isotope ratio mass spectrometry. 4:10pm - 4:30pm Revealing the lifelong bio-persistent crystal structure of an asbestos fibre 4:30pm - 4:50pm Mechanisms of structural reordering during thermal transformation of aluminogermanate imogolite nanotubes 4:50pm - 5:10pm Evolution of the wall-crystal interface as witness of the heterogeneous nucleation and growth of Naica’s giant crystals |