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: 31st Oct 2024, 11:58:53pm 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 Session Chair: Krzysztof Wozniak Dylan Jayatilaka |
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ID: 1558
/ KN-1: 1
Plenary and keynote Invited lecture to session Keywords: Quantum Crystallography, QCr, Hirshfeld Atom Refinement, HAR Quantum crystallography: past, present, and future School of Molecular Sciences, The University of Western Australia 35 Stirling Highway, Crawley 6009 , Perth,Western Australia |
10:20am - 12:45pm | MS-5a: Crystal structure prediction Location: Terrace 2A Session Chair: Qiang Zhu Invited: Ivan Kruglov (Russia), Graeme Day (UK) |
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10:20am - 10:25am
ID: 1735 / MS-5a: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 577 / MS-5a: 2 Theory, computation, modelling, data, standards Invited lecture to session MS: Crystal structure prediction Keywords: crystal structure prediction, machine learning, phase diagrams T-USPEX - novel method for crystal structure prediction at finite temperatures 1Dukhov Research Institute of Automatics (VNIIA), Moscow, Russia; 2Moscow Institute of Physics and Technology, Dolgoprudny, Russia; 3Skolkovo Institute of Science and Technology, Moscow, Russia; 4Northwestern Polytechnical University, Xi'an, China 10:55am - 11:25am
ID: 969 / MS-5a: 3 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: crystal structure prediction, materials discovery, evolutionary algorithms Functional materials exploration through evolutionary searching and large-scale crystal structure prediction University of Southampton, Southampton, United Kingdom 11:25am - 11:45am
ID: 902 / MS-5a: 4 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Posters only: General (if it does not fit to any specific topics nor areas) Keywords: Metal-organic frameworks, crystal structure prediction Design of metal-organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening 1Faculty of Chemistry, University of Warsaw, Warsaw 02-093, Poland; 2Engineering Department, University of Cambridge, Cambridge CB2 1PZ, U.K; 3Department of Chemistry, McGill University, Montreal H3A 0B8, Canada; 4School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K. 11:45am - 12:05pm
ID: 904 / MS-5a: 5 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: crystal structure prediction, deep learning, generative adversarial network, multi-objective optimization CCDCGAN: Deep learning prediction of crystal structures Institute of Materials Science, Technical University of Darmstadt, 64287 Darmstadt, Germany 12:05pm - 12:25pm
ID: 873 / MS-5a: 6 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: metal-organic frameworks; polymorph stability; crystal structure prediction; molecular descriptors Computational design and prediction of solid-state properties of metal-organic frameworks 1University of Warsaw, Warsaw, Poland; 2Department of Engineering, University of Cambridge; 3Peter A. Rock Thermochemistry Laboratory and NEAT ORU, University of California Davis; 4Department of chemistry, McGill University; 55School of Metallurgy and Materials, University of Birmingham; 6School of Molecular Sciences and Center for Materials of the Universe, Arizona State University 12:25pm - 12:45pm
ID: 176 / MS-5a: 7 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Data-driven discovery in crystallography Keywords: High-Tc materials, USPEX, computational materials design, thorium hydrides Computational search for new high-TC superconductors based on lanthanoid and actinoid hydrides at moderate pressures 1Skolkovo Institute of Science and Technology, Moscow, Russian Federation; 2Dukhov Research Institute of Automatics (VNIIA); 3Moscow Institute of Physics and Technology; 4Northwestern Polytechnical University |
1:30pm - 2:30pm | CS-1: Commercial session: Bruker / Incoatec Location: Terrace 2A Session Chair: Martin Adam Session 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 Session Chair: Mariusz Jaskolski Session Chair: Anthony Linden Invited: Stephen K. Burley (USA), Brian McMahon (UK) |
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2:45pm - 2:50pm
ID: 1745 / MS-16: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 723 / MS-16: 2 Theory, computation, modelling, data, standards Invited lecture to session MS: Pre and post publication peer review of crystallographic data Keywords: Protein Data Bank, Structure Validation, Small-Molecule Celebrating the 50th Anniversary of the Protein Data Bank – Prepublication Peer Review and Validation of Small-Molecule Ligands Bound to Proteins and Nucleic Acids RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Department of Chemistry and Chemical Biology, Rutgers Cancer Institute of New Jersey, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, United States 3:20pm - 3:50pm
ID: 675 / MS-16: 3 Theory, computation, modelling, data, standards Invited lecture to session MS: Pre and post publication peer review of crystallographic data Keywords: data validation, peer review, publishing, checkCIF, CIF Data scrutiny in IUCr journals International Union of Crystallography, Chester, United Kingdom 3:50pm - 4:15pm
ID: 1142 / MS-16: 4 Theory, computation, modelling, data, standards Oral/poster MS: Pre and post publication peer review of crystallographic data Keywords: CSD, data, integrity, standards Crystallographic review - perspectives from a chemical structural database The Cambridge Crystallographic Data Centre (CCDC), Cambridge, United Kingdom 4:15pm - 4:40pm
ID: 266 / MS-16: 5 Theory, computation, modelling, data, standards Oral/poster MS: Pre and post publication peer review of crystallographic data Keywords: Protein Data Bank; structure quality; structure validation; journal policies How not to publish structural results National Cancer Institute, Frederick, MD, United States of America 4:40pm - 5:05pm
ID: 368 / MS-16: 6 All topics Oral/poster MS: Pre and post publication peer review of crystallographic data Keywords: PDB, structure quality, X-ray crystallography, proteins, nucleic acids Evolution of macromolecular model quality 1Center for Biocrystallographic Research, Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; 2Institute of Computing Science, Poznan University of Technology, Poznan, Poland; 3Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, USA; 4Synchrotron Radiation Research Section, Macromolecular Crystallography Laboratory, National Cancer Institute, Argonne National Laboratory, Argonne, USA; 5Department of Crystallography, Faculty of Chemistry, A. Mickiewicz University, Poznan, Poland |
6:10pm - 7:00pm | KN-5: State of the art understanding of diffraction from aperiodic crystals Location: Terrace 2A Session Chair: Ma. Louise Antonette Navarro De Las Peñas Uwe Grimm |
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ID: 1182
/ KN-5: 1
Plenary and keynote Invited lecture to session Keywords: aperiodic order, quasicrystals, diffraction, higher-dimensional crystallography, mathematical crystallography Diffraction from aperiodic crystals: the state of the art The Open University, Milton Keynes, United Kingdom |
Date: Monday, 16/Aug/2021 | |
9:00am - 9:50am | KN-7: Electron crystallography of molecular crystals Location: Terrace 2A Session Chair: Václav Petříček Lukáš Palatinus |
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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
ID: 1748 / MS-19: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1186 / MS-19: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Crystal structures of pharmaceutical and organic compounds from electron diffraction Keywords: MicroED, organic semiconductors, electron diffraction, GIWAXS Combining MicroED and GIWAXS for determining structure and orientation of organic semiconductor thin films Arizona State University, Tempe, United States of America 10:55am - 11:25am
ID: 927 / MS-19: 3 Chemical crystallography, crystal structures Invited lecture to session MS: Crystal structures of pharmaceutical and organic compounds from electron diffraction Keywords: electron diffraction, small-molecule organics, pharmaceutical compounds, beam damage, nanomaterials 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 11:25am - 11:45am
ID: 388 / MS-19: 4 Bursary application Oral/poster MS: Crystal structures of pharmaceutical and organic compounds from electron diffraction Keywords: 3D electron diffraction, automated acquisition, organic crystals, ab initio crystal structure determination 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 Bibliography
- “Topochemical reduction of La2NiO3F2: the first Ni-based Ruddlesden-Popper n = 1 T’-type structure and the impact of reduction on magnetic ordering”, K. Wissel, A. M. Malik, S. Vasala, S. Plana-Ruiz, U. Kolb, P. R. Slater, I. da Silva, L. Alf, J. Rohrer & O. Clemens. Chemistry of Materials (2020). - “Fast-ADT: a fast and automated electron diffraction tomography setup for structure determination and refinement”, S. Plana-Ruiz, Y. Krysiak, J. Portillo, E. Alig, S. Estradé, F. Peiró & U. Kolb. Ultramicroscopy 211 (2020) 112951. - “Automated electron diffraction tomography – development and applications”, U. Kolb, Y. Krysiak & S. Plana-Ruiz. Acta Cryst. B75 (2019) 463-474. - “Structural characterization and ab-initio resolution of natural occurring zaccariniite (RhNiAs) by means of Precession Electron Diffraction”, J. R. Rosell, J. Portillo, T. H. Aiglsperger, S. Plana-Ruiz, P. P. Das, J. M. Gonzalvez, T. Trifonov & J. A. Proenza. Microchemical Journal 148 (2019) 130-140. - “Quasi-Parallel Precession Diffraction: Alignment method for Scanning Transmission Electron Microscopes”, S. Plana-Ruiz, J. Portillo, S. Estradé, F. Peiró, U. Kolb & S. Nicolopoulos. Ultramicroscopy 193 (2018) 39-51. - “A high-strength silicide phase in a stainless steel alloy designed for wear-resistant applications” – D. Bowden, Y. Krysiak, L. Palatinus, D. Tsivoulas, S. Plana-Ruiz, E. Sarakinou, U. Kolb, D. Stewart & M. Preuss. Nature Communications 9 (2018) 1374. 11:45am - 12:05pm
ID: 259 / MS-19: 5 Bursary application Oral/poster MS: Crystal structures of pharmaceutical and organic compounds from electron diffraction Keywords: aspherical scattering factors, TAAM, electron diffraction, structure refinement Refinement with multipolar scattering factors Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Poland Bibliography
[1] Clabbers, MTB; van Genderen, E; Wan, W; Wiegers, EL; Gruene, T; Abrahamsa, JP. (2017). Acta Cryst. D Struct Biol. 73, 738–748. [2] Jones, CG; Martynowycz, MW; Hattne, J; Fulton, TJ; Stoltz, BM; Rodriguez, JA; Nelson, HM; Gonen, T. (2018). ACS Cent. Sci. 4(11), 1587−1592. [3] Jarzembska, KN; Dominiak. PM. (2012). Acta Cryst A, A68, 139–147. [4] Chodkiewicz, ML; Migacz, S; Rudnicki, W; Makal, A; Kalinowski, JA; Moriarty, NW; Grosse-Kunstleve, RW; Afonine, PV; Adams, PD; Dominiak, PM. (2018). J. Appl. Cryst., 51, 193–199. [5] Dolomanov, OV; Bourhis, LJ; Gildea, RJ; Howard, JAK; Puschmann, H. J. (2009). Appl. Cryst., 42, 339-341. [6] Midgley, L., Bourhis, L.J., Dolomanov, O., Peyerimhoff, N., Puschmann, H. (2019). https://arxiv.org/abs/1911.08847v1 12:05pm - 12:25pm
ID: 662 / MS-19: 6 Bursary application Oral/poster MS: Recent advances in electron crystallography techniques, Analysis of the fine structure in electron diffraction data, Application of electron crystallography to functional materials, Crystal structures of pharmaceutical and organic compounds from electron diffraction Keywords: GIF, energy-filtered 3D electron diffraction, energy-filtered MicroED, STEM HAADF, crystal tracking Improving data quality for 3D electron diffraction (3DED) by Gatan Image Filter Stockholm University, Stockholm, Sweden Bibliography
[1] Dai, H, Y Shen, T Yang, C Lee, D Fu, A Agarwal, T Le, M Tsapatsis, and ... (2020). Finned zeolite catalysts. Nature Materials (4). [2] Sheng, X, Y Li, T Yang, B Timmer, T Willhammar, O Cheung, L Li, and ... (2020). Hierarchical micro-reactor as electrodes for water splitting by metal rod tipped carbon nanocapsule self-assembly in carbonized wood. Applied Catalysis B: Environmental (11). [3] Xu, H, H Lebrette, T Yang, V Srinivas, S Hovmöller, M Högbom, and X Zou (2018). A rare lysozyme crystal form solved using highly redundant multiple electron diraction datasets from micron-sized crystals. Structure (10). [4] Wang, Y, T Yang, H Xu, X Zou, and W Wan (2018). On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds. Journal of Applied Crystallography (14). [5] Seo, S, T Yang, J Shin, D Jo, X Zou, and S Hong (2018). Two aluminophosphate molecular sieves built from pairs of enantiomeric structural building units. Angewandte Chemie (3). 12:25pm - 12:45pm
ID: 815 / MS-19: 7 Chemical crystallography, crystal structures Oral/poster MS: Crystal chemistry with emerging technology, New trends in pharmaceutical materials, Crystal structures of pharmaceutical and organic compounds from electron diffraction Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: 3D ED, electron diffraction, nano-crystallography, electron diffractometer 3D electron diffraction: a dedicated device for structural elucidation of nanocrystalline particles ELDICO Scientific AG, 5234 Villigen, Switzerland |
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-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
ID: 1762 / MS-32: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 605 / MS-32: 2 Methods and instruments Invited lecture to session MS: Recent advances in electron crystallography techniques Keywords: electron ptychography, image quantification, atom counting 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 3:20pm - 3:50pm
ID: 1008 / MS-32: 3 All topics Invited lecture to session MS: Recent advances in electron crystallography techniques Keywords: 3D Electron Diffraction; MicroED; Structure Determination; Protein; Pharmaceutics Structure Determination of Biomolecules by 3D Electron Diffraction Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden 3:50pm - 4:10pm
ID: 840 / MS-32: 4 Bursary application Oral/poster MS: Quantum crystallography in materials science, Recent advances in electron crystallography techniques, Analysis of the fine structure in electron diffraction data Keywords: density functional theory, electron diffraction, quantum crystallography, charge densities, chemical bonding 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 Bibliography
Peng, D., & Nakashima, P.N.H. (2017). How do specimen preparation and crystal perfection affect structure factor measurements by quantitative convergent‐beam electron diffraction? Journal of Applied Crystallography,50(2), 602-611. Peng, D., & Nakashima, P.N.H. (2019). Identification of the impurity phase in high‐purity CeB6 by convergent‐beam electron diffraction. Acta Crystallographica. Section A: Foundations and Advances, 75(3), 489-500. Peng, D., & Nakashima, P.N.H. (2021). Measuring density functional parameters from electron diffraction patterns. Physical Review Letter (in press). 4:10pm - 4:30pm
ID: 788 / MS-32: 5 Methods and instruments Oral/poster MS: Recent advances in electron crystallography techniques Keywords: 3D ED, accurate lattice parameters, distortions, beam damage, precession Precise lattice parameters through distortions refinement using circular harmonics Institute of Physics of the Czech Academy of Sciences, Prague 8, Czech Republic 4:30pm - 4:50pm
ID: 1080 / MS-32: 6 Methods and instruments Oral/poster MS: Recent advances in electron crystallography techniques Keywords: Metal nanocrystals; Metal additives; Surface structure; 4D-STEM; STEM simulation 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 4:50pm - 5:10pm
ID: 974 / MS-32: 7 Methods and instruments Oral/poster MS: Recent advances in electron crystallography techniques Keywords: Lattice distortion, diffuse scattering, high entropy alloys 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 |
6:10pm - 7:00pm | KN-10: Gjonnes medal lecture Location: Terrace 2A Session Chair: Louisa Meshi Ute Kolb, Sven Hovmöller |
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ID: 1852
/ KN-10: 2
Plenary and keynote Invited lecture to session Keywords: Electron crystallography, History of crystallography, Electron diffraction Electron crystallography - from slow 2D of simple structures to rapid crystal structure determinations in 3D of very complex structures Stockholm university, Stockholm, Sweden |
Date: Tuesday, 17/Aug/2021 | |
9:00am - 9:50am | KN-13: Structural flexibility and disorder in functional materials Location: Terrace 2A Session Chair: Brendan Kennedy Andrew Goodwin |
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10:20am - 12:45pm | MS-37: Total scattering Location: Terrace 2A Session Chair: Pierre Bordet Session Chair: Emil Bozin Invited: Stephan Rosenkranz (USA), Bo Brummerstedt Iversen (Denmark) |
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10:20am - 10:25am
ID: 1767 / MS-37: 1 Introduction Oral/poster Introduction to session 10:55am - 11:25am
ID: 868 / MS-37: 3 Methods and instruments Invited lecture to session MS: Total scattering Keywords: total scattering, single crystal diffuse scattering, complex disorder, short range correlations Recent developments in measuring and analysing large 3D volumes of scattering data to investigate the role of complex disorder on crystalline materials properties Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States of America 11:25am - 11:45am
ID: 766 / MS-37: 4 Methods and instruments Oral/poster MS: Total scattering, Disordered materials: spectroscopic and scattering techniques Keywords: Interfaces; Pair distribution function (PDF); Non-negative matrix factorisation (NMF) Extracting interface correlations from the pair distribution function of composite materials 1Department of Chemistry, University of Oxford, South Parks Road, Oxford, OX1 3QR, U.K; 2ISIS Facility, Rutherford Appleton Laboratory, Harwell Science and Innovation Cam- pus, Didcot, OX11 0QX, U.K. 11:45am - 12:05pm
ID: 1143 / MS-37: 5 Methods and instruments Oral/poster MS: Total scattering Keywords: total scattering; pair distribution function; thin films; grazing incidence Total scattering at grazing incidence to study real thin film systems at variable temperature 1Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; 2Department of Chemistry, Aarhus University, 8000 Aarhus C, Denmark 12:05pm - 12:25pm
ID: 976 / MS-37: 6 All topics Oral/poster MS: Magnetic structures of novel and functional materials, Total scattering Keywords: pair distribution function, magnetic pair distribution function, thermoelectric, antiferromagnet Magnetic pair distribution function analysis of antiferromagnetic semiconductor MnTe Brigham Young University, Provo, United States of America 12:25pm - 12:45pm
ID: 971 / MS-37: 7 All topics Oral/poster MS: Total scattering Keywords: local structure; pair distribution function; total scattering The local structure fingerprint of dual orbital degeneracy lifting in a strongly correlated electron system 1Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, Upton, NY 11973, USA; 2Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996, USA; 3Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA; 4Photon Sciences Division, Brookhaven National Laboratory, Upton, NY 11973, USA; 5Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA |
1:30pm - 2:00pm | CS-4: Commercial session - MiTeGen: Innovations in Crystallography and CryoEM Location: Terrace 2A Session 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 Session Chair: Louisa Meshi Tamir Gonen |
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10:20am - 12:45pm | MS-48: Combination of X-rays and electrons for structure characterization Location: Terrace 2A Session Chair: Joke Hadermann Session Chair: Junliang Sun Invited: Stef Smeets (Netherlands), Tatiana Gorelik (Germany) |
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10:20am - 10:25am
ID: 1779 / MS-48: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1109 / MS-48: 2 Methods and instruments Invited lecture to session MS: Combination of X-ray and electrons for structure characterization Keywords: 3D electron diffraction; powder X-ray diffraction; nanocrystals; diffuse scattering; PDF X-ray powder diffraction and electron single crystal diffraction – two techniques for structure analysis of nanocrystals University of Ulm, Ulm, Germany 10:55am - 11:25am
ID: 1483 / MS-48: 3 Methods and instruments Invited lecture to session MS: Combination of X-ray and electrons for structure characterization Keywords: electron diffract, powder diffraction, structure refinement, phase analysis In the age of electrons, do we still need powder diffraction? Netherlands eScience Center, Amsterdam, The Netherlands 11:25am - 11:45am
ID: 941 / MS-48: 4 All topics Oral/poster MS: Structure solution and poorly crystalline materials, Combination of X-ray and electrons for structure characterization, Application of electron crystallography to functional materials Keywords: Layered silicate, electron diffraction tomography, microED, nanocomposite, hybrid material The long-time elusive structure of magadiite,solved by 3D electron diffraction and model building 1Inst. Inorg. Chem., University of Hannover, Germany; 2Inst. Inorg. Chem. Analytical Chem., University of Mainz, Germany; 3Group of Phys. Chem. of Solids and Interfaces, Depart. Chem., Universidade Federal de Juiz de Fora, Brazil; 4Depart. Mater. Geoscience, University of Darmstadt, Germany; 5LENS, MIND/IN2UB, Engineer Depart.: Electronics section, Universitat de Barcelona, Catalonia; 6Micro Mesoporous Molecular Sieves Group, Inst. Chem., University of Campinas, Brazil; 7Departm. Structure Analysis, Inst. Physics, Czech Academy of Sciences, Czech Republic; 8Inst. Geol, Mineral., Geophysics, Ruhr University Bochum, Germany 11:45am - 12:05pm
ID: 966 / MS-48: 5 Methods and instruments Oral/poster MS: Combination of X-ray and electrons for structure characterization Keywords: electron diffraction; pharmaceutical compounds; polymorphism; bioavailability Structure and stability of δ-indomethacin 1Istituto Italiano di Tecnologia, Pisa, Italy; 2ELDICO Scientific AG, Villigen, Switzerland; 3School of Chemistry, University of Bristol, Bristol, UK; 4Department of Pharmacy, University of Pisa, Pisa, Italy 12:05pm - 12:25pm
ID: 1263 / MS-48: 6 Methods and instruments Oral/poster MS: Combination of X-ray and electrons for structure characterization Keywords: electron diffraction, high pressure materials, 3D ED, structure solution, synchrotron radiation A Novel High-Pressure Tin Oxynitride Sn2N2O 1FB Material- und Geowissenschaften, Technische Universität Darmstadt, Alarich Weiss Straße 2, 64287 Darmstadt, Germany; 2Photon Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany; 3Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Saarstraße 10-14, 55128 Mainz, Germany; 4Fraunhofer ISC Neunerplatz 2, 97082 Würzburg, Germany 12:25pm - 12:45pm
ID: 646 / MS-48: 7 Bursary application Oral/poster MS: Complex structures of minerals and inorganic materials, Recent advances in electron crystallography techniques, Combination of X-ray and electrons for structure characterization Keywords: mineral structure, electron diffraction, TEM, 3D ED Low Dose Electron Diffraction Tomography (LD-EDT) in TEM: Application on an hydrated Al arsenate mineral Université Grenoble Alpes and CNRS, Institut Néel, 38000, Grenoble, France Bibliography
Grey, I., Yoruk, E., Kodjikian, S., Klein, H., Bougerol, C., Brand, H., . . . Mills, S. (2020). Bulachite, [Al6(AsO4)3(OH)9(H2O)4]⋅2H2O from Cap Garonne, France: Crystal structure and formation from a higher hydrate. Mineralogical Magazine, 84(4), 608-615. doi:10.1180/mgm.2020.52 |
2:45pm - 5:10pm | MS-52: Combining X-ray diffraction and spectroscopy to characterise materials Location: Terrace 2A Session Chair: Carlo Meneghini Session Chair: Siegbert Schmid Invited: Ilaria Carlomagno (Italy), Marco Giorgetti (Italy) |
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2:45pm - 2:50pm
ID: 1782 / MS-52: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 759 / MS-52: 2 All topics Invited lecture to session MS: Combining X-ray diffraction and spectroscopy to characterise materials Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: Operando, XAS, XRPD, PBA, Batteries Structure and charge monitoring of battery materials: long range vs. short range in Prussian Blue Analogous University of Bologna, Bologna, Italy 3:20pm - 3:50pm
ID: 691 / MS-52: 3 All topics Invited lecture to session MS: Combining X-ray diffraction and spectroscopy to characterise materials Keywords: Graphene, thin films, structure, magnetism Diffraction and Spectroscopy: characterising thin ferromagnetic films from the local scale to the long-range... and beyond 1Elettra Sincrotrone Trieste, Basovizza, Italy; 2ESRF, Grenoble, France; 3SPIN-CNR, Rome, Italy; 4Università Roma Tre, Rome, Italy 3:50pm - 4:10pm
ID: 1137 / MS-52: 4 Methods and instruments Oral/poster MS: Combining X-ray diffraction and spectroscopy to characterise materials Keywords: catalyst, X-ray absorption spectroscopy, X-ray powder diffraction, CO2 valorization Combining X-ray absorption and diffraction to relate structure to the activity in catalysts for CO2 valorization reactions ETH Zurich, Zürich, Switzerland 4:10pm - 4:30pm
ID: 757 / MS-52: 5 All topics Oral/poster MS: Combining X-ray diffraction and spectroscopy to characterise materials Keywords: garnet, xrd, xas, gemology, new occurrence XAS, IR and XRD analysis for structural characterization of rare minerals: new occurrence of demantoid garnets in Sa Spinarbedda mine (Sardinia – Italy) 1Physics and Earth Sciences Department, University of Ferrara, Via Saragat 1, 44122 Ferrara, Italy; 2Elettra - Sincrotrone Trieste, ss 14, km 163.5, 34149 Basovizza, Trieste Italy. 4:30pm - 4:50pm
ID: 316 / MS-52: 6 Bursary application Poster MS: Combining X-ray diffraction and spectroscopy to characterise materials Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: LiFePO4; synchrotron X-ray diffraction; Mössbauer spectroscopy; X-ray absorption spectroscopy Effects of Li+ addition rate during the synthesis of LiFePO4: Combining X-ray diffraction and spectroscopy techniques to determine average and local structure. 1University of the Witwatersrand, Johannesburg, South Africa; 2National Research Foundation, South Africa; 3Centre of Excellence in Strong Materials (DSI - NRF CoE-SM) Bibliography
Thiebaut M., Billing C., Billing D.G., “Structure comparison of lithium iron cathode materials” 9th International Conference of the African Materials Research Society, Gaborone, Botswana, 11-14 December 2017, Poster. Thiebaut M., Billing C., Billing D.G., Naidoo D., "Exploring air exposure as a major pitfall in producing LiFePO4" Indaba9 - International Union of Crystallography Conference, Skukuza, Kruger National Park, South Africa, 2-7 September 2018, Poster. Thiebaut M., Billing C., Billing D.G., Naidoo D., "Exploring air exposure as a major pitfall in producing LiFePO4" The Annual CoE-SM / AMSEM Student Presentation Workshop. University of the Witwatersrand, South Africa, 21 May 2018, Poster. Thiebaut M., Billing C., Billing D.G., Naidoo D., "Exploring air exposure as a major pitfall in producing LiFePO4" Energy Storage and Industry 4.0 Conference, KwaMaritane Bush Lodge, Pilansberg National Park, South Africa, 31 July - 2 August 2019, Poster. African Neutron and Synchrotron Data Analysis Competency (ANSDAC) workshop, University of Cape Town, South Africa, 16 - 24 October 2019. Thiebaut M., Billing C., Billing D.G., Naidoo D., "Exploring air exposure as a major pitfall in producing LiFePO4" SA-ESRF Light Source Conference, Johannesburg, Johannesburg Business School, South Africa, 11 – 13 November 2019. 4:50pm - 5:10pm
ID: 469 / MS-52: 7 Bursary application Oral/poster MS: Combining X-ray diffraction and spectroscopy to characterise materials, Catalysis: functionalized materials studied by XRD and XAFS Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc Keywords: Pd nanoparticles; UV irradiation; XANES; XRD; IR spectroscopy Ultraviolet-assisted synthesis and structural characterization of the Pd nanoparticles on the CeO2 substrate The Smart Materials Research Institute, Rostov-on-Don, Russian Federation Bibliography
- Creation and operation of a heating cell for a SHIMADZU UV-2600 double-beam spectrophotometer - Article, Engineering journal of Don, №2 (2017), http://www.ivdon.ru/ru/magazine/archive/N2y2017/4223; - In situ analysis of the formation steps of gold nanoparticles by oleylamine reduction - Article, Journal of Structural Chemistry, №7(58), 2017, DOI: 10.26902/JSC20170718; - Structure and Chemical Composition of the Ordinary Chondrite Jiddat Al Harasis 055 - Article, Journal of Structural Chemistry, №8(59), 2018, DOI: https://doi.org/10.1134/S0022476618080140; - A room-temperature growth of gold nanoparticles on MOF-199 and its transformation into the [Cu2(OH)(BTC)(H2O)]n phase - Article, Polyhedron, 154, 2018, DOI: https://doi.org/10.1016/j.poly.2018.08.002; - X-ray and optical characterization of the intermediate products in the Au3+ reduction process by oleylamine - Article, Radiation Physics and Chemistry, 2018, In Press, DOI: https://doi.org/10.1016/j.radphyschem.2018.11.021; - In-situ analysis of the reaction mechanism in the synthesis of the colloidal gold in oleylamine - Abstracts (printed collection), XIII annual scientific conference of undergraduate and graduate students of the Southern Scientific Center basic departments of the Russian Academy of Sciences, Rostov-on- Don, April 17-27, 2017; - In-situ analysis of the reaction mechanism in the colloidal gold in oleylamine synthesis - Abstracts (printed collection), Program and abstracts of the 69th student scientific conference of the Faculty of Physics, Rostov-on-Don, April 18-25, 2017; - In-situ complex analysis of the gold nanoparticles formation upon reduction in oleylamine - Abstracts (printed collection), IWSN-2017, The 6th International school for young researchers, Rostov-on-Don, September 11-15, 2017; - In-situ analysis of formation stages of the gold nanoparticles oleylamine-assisted reduction - Abstracts (printed collection), XV Anniversary Kurchatov Interdisciplinary Scientific School, Moscow, November 14-17, 2017; - In-situ analysis and computer modeling of the reaction mechanism in the oleylamine-assisted synthesis of the colloidal gold - Abstracts (electronic collection), XXV International conference of students, PhD students and young scientists “Lomonosov”, Moscow, April 9-13, 2018; - International Workshop for Young Researchers Smart Materials & Mega-Scale Research Facilities - Abstracts (printed collection), Characterization and computer modeling of the intermediate products in the process of the gold reduction by oleylamine, Rostov-on-Don, April 23, 2018; - Spectral method of non-destructive control of the gold nanoparticles growth in solutions - Abstracts (printed collection), 4th Interdisciplinary Scientific Forum with International Participation “New Materials and Advanced Technologies”, Moscow, November 27-30, 2018; - X-ray and optical characterization of the reaction products in the au3+ reduction process by oleylamine - Abstracts (electronic collection), 17th International Conference on X-ray Absorption Fine Structure, Poland, Krakow, July 22-27, 2018; - Synthesis of palladium nanoparticles on the cerium(IV) oxide surface under UV radiation and their characterization - Article, Nanotechnologies in Russia, accepted manuscript, 2020. |
6:10pm - 7:00pm | KN-19: X-ray absorption spectroscopy and materials science: recent advances Location: Terrace 2A Session Chair: Giuliana Aquilanti Federico Boscherini |
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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 Session Chair: Arthur Haozhe Liu Yanming Ma |
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ID: 1269
/ KN-22: 1
Plenary and keynote Invited lecture to session Keywords: High-Tc superconductivity, Clathrate structure, Superhydride Clathrate Superhydrides Under High Pressure Conditions: A Class of Extraordinarily Hot Conventional Superconductors College of Physics, Jilin Univ., Changchun 130012, China |
10:20am - 12:45pm | MS-59: Crystal chemistry with emerging technology I Location: Terrace 2A Session Chair: Consiglia Tedesco Session Chair: Toru Asahi Invited: Sota Sato (Japan), Marijana Dakovic (Croatia) |
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10:20am - 10:25am
ID: 1790 / MS-59: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 582 / MS-59: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Crystal chemistry with emerging technology Keywords: aromatic macrocycle, nanochannel, powder diffraction, single-crystal diffraction, lithium ion battery Functional crystalline materials based on macrocyclic nanochannels Department of Applied Chemistry, The University of Tokyo, Tokyo, Japan 10:55am - 11:25am
ID: 968 / MS-59: 3 Chemical crystallography, crystal structures Oral/poster MS: Solid state reactions and dynamics, Stimuli-responsive crystalline compounds, Crystal chemistry with emerging technology Keywords: crystals flexibilty, extrnal mechanical stimuli, coordination polymers, intemolecular interactions, micro-focus SCXRD Variable adaptability of coordination polymers of cadmuim(II) to external mechanical stimuli University of Zagreb, Zagreb, Croatia 11:25am - 11:45am
ID: 162 / MS-59: 4 Bursary application Poster MS: Solid state reactions and dynamics, Crystal chemistry with emerging technology, Combining X-ray diffraction and spectroscopy to characterise materials Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc Keywords: Photoswitching, spirorhodamines, solid-state, synchrotron, single-crystal X-ray diffraction In situ photoswitching of spirorhodamines isomers in solid-state 1Buenos Aires University, CABA, Argentina.; 2IIB, UNSAM, 25 de mayo y Francia, San Martín Buenos Aires, Argentina.; 3ECyT, UNSAM, 25 de mayo 1169, San Martín, Buenos Aires, Argentina. Bibliography
Last 5 year, I have published 23 peer-reviewed publications in international journals and 3 book chapters. Two publications were journal covers and in three I am the corresponding author. These have been cited 730 times, giving rise to an h-index of 13, excluding self-citations of all authors. Values were obtained from Scopus, January 2020. https://www.researchgate.net/profile/Sebastian_Suarez5 ; orcid.org/0000-0003-0236-5743 ; Scopus Author ID: 22136548800 Selected publications: 1.Design and characterization of pH-sensitive spirorhodamine 6G probes: rational synthesis towards tunable photophysical properties. Matías Di Paolo, Fernando M. Boubeta, Julieta Alday, Mateo Michel Torino, Pedro F. Aramendía, Sebastian A. Suarez* and Mariano L. Bossi*. J. Photochem Photobiol A: Chemistry, 384, 112011, 2019. *Corresponding author 2.Synthesis, structural elucidation, and antiradical activity of a copper (II) naringenin complex. Gustavo Céliz, Sebastian A. Suarez, Analia Arias, Jose Molina and Fabio Doctorovich. Biometals, 32, 595–610, 2019. 3.Topological study of diverse hydrogen-bonded patterns found in a system of a nickel(II) complex and the sulfate anion. Miguel Angel Harvey, Sebastián Suarez, Pavel N. Zolotarev, Davide M. Proserpio and Ricardo Baggio. Acta Crystallographica Section C: Structural Chemistry, C74, 351-359, 2018. Cover. 4.A combined crystallographic, thermal, Raman and computational study on polymorphism and phase transition in 1-(4-(hexyloxy)-3-hydroxyphenyl)ethanone. Sebastián A. Suárez, Veronica E. Manzano, Adolfo C. Fantoni, Emilia Halac, Ricardo Baggio and Fabio D. Cukiernik, Acta Crystallographica Section C: Structural Chemistry, C73, 1137-1143, 2017. 5.Crystallographic and computational study of a supramolecular network composed of ZnCl42- anions and triply protonated 4’-functionalized terpyridine cations. Juan Granifo, Sebastián A. Suárez,* Fernando M. Boubeta and Ricardo Baggio. Acta Crystallographica Section C: Structural Chemistry, C73, 1121-1130, 2017. *Corresponding author 6.HNO is produced by the reaction of NO with thiols. Sebastian A. Suarez, Martina Muñoz, Lucia Alvarez, Mateus Venâncio, Willian Rocha, Damian E. Bikiel, Marcelo A. Marti and Fabio Doctorovich. J. Am. Chem. Soc., 139 (41), 14483–14487, 2017. 7.Polymorphism of a widely used building-block for halogen bonded assemblies: 1,3,5-trifluoro-2,4,6-triiodobenzene. Pablo Raffo, Sebastian Suarez, Adolfo Fantoni, Fabio D. Cukiernik and Ricardo Baggio, Acta Crystallographica Section C: Structural Chemistry, C73, 667-673, 2017. 8.Two rhodamine 6G derivative compounds: a structural and fluorescence single crystal study. Matias Di Paolo, Mariano L. Bossi, Ricardo Baggio and Sebastián A. Suarez*, Acta Crystallographica Section B: Structural science, crystal engineering and materials, B72, 684-692, 2016. *Corresponding author. Cover 11:45am - 12:05pm
ID: 1397 / MS-59: 5 Chemical crystallography, crystal structures Poster MS: Crystal chemistry with emerging technology Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: multicentric two-electron bonding, high-pressure, low temperature, X-ray diffraction. The pancake-bonding of semiquinone radicals under variable pressure and temperature conditions. 1Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russia; 2Novosibirsk State University, Novosibirsk, Russia; 3Ruđer Bošković Institute, Zagreb, Croatia 12:05pm - 12:25pm
ID: 885 / MS-59: 6 Chemical crystallography, crystal structures Oral/poster MS: Crystal chemistry with emerging technology Keywords: single crystal X-ray analysis; azulene; isonitriles; thiols; organometallic compounds Structural chemistry of azulenes 1Missouri State University, Springfield, Missouri, United States of America; 2University of Kansas, Lawrence, Kansas, United States of America 12:25pm - 12:45pm
ID: 993 / MS-59: 7 Bursary application Oral/poster MS: Quantum crystallography in materials science, Crystal chemistry with emerging technology, Quantum crystallographic studies on intra/inter-molecular interactions, Non-covalent interactions in crystal engineering, Crystallization mechanisms of small molecule systems Keywords: Crystal structure; intermolecular interaction; supramolecular assembly; Hirshfeld surfaces; non-covalent interaction; Understanding the role of non-covalent interactions in the acridine with different acids of salt molecules 1Laboratory of Biocrystallography and Computational Molecular Biology Department of Physics, Periyar University, Salem-636 011, India; 2Faculty of Chemistry, University of Warsaw, Warsaw-02093, Poland Bibliography
1.Crystal Structure and Hirshfeld surface analysis of 4-aminopridine thiocyanate – 4-amino pyridine (1/1). (Paper published in Acta Cryst E Crystallographic Communications) 2.Investigation of bond topological and electrostatic properties of plumbagin molecule: An experimental and theoretical Charge-density study. (Paper Published in Elsevier journal- Journal of Molecular Structure) 3.Supramolecular Co-crystal of 2-amino-4-methoxy-6-methyl pyrimidine with sorbic acid: Synthesis, Crystal Structure and Hirshfeld surface analysis. (Paper Published in Elsevier journal- Chemical Data Collection). 4.Supramolecular architectures, Hirshfeld surface analysis of 2-Amino 4-methyl pyridinium 4 amino salicylate and 2-Amino 4-methyl pyridinium 5 chloro salicylate (Paper Published in Elsevier journal- Chemical Data Collection) |
2:45pm - 5:10pm | MS-71a: Disordered materials: spectroscopic and scattering techniques I Location: Terrace 2A Session Chair: Simon Billinge Session Chair: Angela Trapananti Invited: Takeshi Egami (USA), Shinya Hosokawa (Japan) |
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2:45pm - 2:50pm
ID: 1802 / MS-71a: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 752 / MS-71a: 2 Methods and instruments Invited lecture to session MS: Disordered materials: spectroscopic and scattering techniques Keywords: liquid, dynamics, inelastic scattering, structure What does the structure of liquid mean? 1University of Tennessee, Knoxville, United States of America; 2Oak Ridge National Laboratory, Oak Ridge, United States of America 3:20pm - 3:50pm
ID: 771 / MS-71a: 3 Materials and minerals Oral/poster MS: Disordered materials: spectroscopic and scattering techniques Keywords: Anomalous x-ray scattering; Neutron diffraction; RMC modelling; Voronoi tessellation; Persistent homology Hyper-ordered structures and glass-forming abilities of Pd-based metallic glasses Kumamoto University, Kumamoto, Japan 3:50pm - 4:10pm
ID: 1086 / MS-71a: 4 Methods and instruments Oral/poster MS: Disordered materials: spectroscopic and scattering techniques Keywords: Fluctuation x-ray scattering; pair-angle distribution function; SAXS; powder diffraction Introducing the Pair-Angle Distribution Function: many-atom statistics of crystals and disordered materials 1RMIT University, Melbourne, Australia; 2ARC Centre of Excellence for Advanced Molecular Imaging, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, 3086, Australia. 4:10pm - 4:30pm
ID: 576 / MS-71a: 5 All topics Oral/poster MS: Total scattering, Combining X-ray diffraction and spectroscopy to characterise materials, Disordered materials: spectroscopic and scattering techniques Keywords: Group 13, precursor structures, EXAFS, PDF, nucleation Group 13 precursor structures and their effect on oxide nanocrystal formation Center for Materials Crystallography, Department of Chemistry and iNano, Aarhus University, Aarhus C, Denmark 4:30pm - 4:50pm
ID: 1027 / MS-71a: 6 Materials and minerals Oral/poster MS: Disordered materials: spectroscopic and scattering techniques Keywords: EXAFS; liquids; neural networks; Extracting local symmetry of liquid metals from extended x-ray absorption fine structure using deep neural network 1Aichi Synchrotron Radiation Center (Seto, Aichi, Japan); 2Kyushu Synchrotron Light Research Center (Tosu, Saga, Japan) 4:50pm - 5:10pm
ID: 1102 / MS-71a: 7 All topics Oral/poster MS: Disordered materials: spectroscopic and scattering techniques Keywords: disorder, total neutron scattering, quasielastic neutron scattering, inelastic neutron scattering, framework materials Disorder and dynamics of free and caged molecules in crystals 1Queen Mary University of London, London, United Kingdom; 2ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Harwell Oxford OX11 0QX, United Kingdom |
6:10pm - 7:00pm | KN-26: Complexity in crystals and minerals Location: Terrace 2A Session Chair: Milan Rieder Sergey Krivovichev |
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ID: 1566
/ KN-26: 1
Plenary and keynote Invited lecture to session Keywords: polyoxometalates; minerals; structural complexity Natural polyoxometalates: diversity, complexity and divergence from synthetic chemistry 1Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; 2St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg, Russia |
7:10pm - 7:50pm | PL-2: In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods Location: Terrace 2A Session Chair: Juergen Senker Clare Grey |
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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 Session Chair: Elena Boldyreva Aleksandr Blagov |
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ID: 1668
/ KN-28: 1
Plenary and keynote Invited lecture to session Keywords: 4th generation SR and XFEL facilities, cohirent diffraction and scattering Fourth-generation Synchrotron radiation and XFEL facilities: new era in crystallography and material science. National Research Center «Kurchatov Institute», Moscow, Russian Federation |
10:20am - 12:45pm | MS-80: 4th generation SR and XFEL Facilities Location: Terrace 2A Session Chair: Makina Yabashi Session Chair: Sofia Diaz-Moreno Invited: Jean Susini (France) |
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10:20am - 10:25am
ID: 1811 / MS-80: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1560 / MS-80: 2 Methods and instruments Invited lecture to session MS: 4th generation SR and XFEL Facilities Keywords: DLSR, Synchrotron Radiation, coherence The ultra-low emittance synchrotron storage rings: a new paradigm for matter characterization. Synchrotron SOLEIL, Gif sur Yvette, France 10:55am - 11:15am
ID: 1243 / MS-80: 3 Methods and instruments Oral/poster MS: 4th generation SR and XFEL Facilities Keywords: Keywords: X-ray free-electron laser; nano-focusing, pump-probe, x-ray damage; Ultrafast structural changes in matter induced by intense X-ray free-electron laser pulses 1RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan.; 2Japan Synchrotron Radiation Research Institute, Kouto 1-1-1, Sayo, Hyogo 679-5198, Japan; 3University of Tsukuba, Tsukuba, Ibaraki 305-8571, Japan. 11:15am - 11:35am
ID: 1191 / MS-80: 4 All topics Oral/poster MS: 4th generation SR and XFEL Facilities Keywords: Pink-beam; serial femtosecond crystallography; de novo protein structure determination; X-ray crystallography; SFX; SAD; single-wavelength anomalous diffraction; XFEL; large-bandwidth Pink-beam serial femtosecond crystallography for accurate structure factor determination at an X-ray free electron laser 1Paul Scherrer Institut, Forschungstrasse 111, Villigen, 5232, Switzerland; 2Center for Free-Electron Laser Science, Notkestrasse 85, Hamburg, 22607, Germany 11:35am - 11:55am
ID: 159 / MS-80: 5 Methods and instruments Oral/poster MS: 4th generation SR and XFEL Facilities Keywords: Organism relevant temperature; Organism chemistry; Extremely Bright Sources; XFELs; Neutrons; Electrons Towards a structural biology at organism relevant temperature and chemical conditions University of Manchester, Manchester, United Kingdom 11:55am - 12:15pm
ID: 772 / MS-80: 6 Methods and instruments Oral/poster MS: Ptychography: present and near future, New applications of coherent scattering, 4th generation SR and XFEL Facilities Keywords: Coherence, X-rays, Ultrafast, dynamical, diffraction Ultrafast dynamical diffraction wavefronts in strained Si imagined with Tele-ptychography 1Eu XFEL GmbH, Schenefeld, Germany; 2Paul Scherrer Institute, Villigen PSI, Switzerland; 3Chalmers University of Technology, Gothenburg, Sweden; 4MAX IV, Lund University, Lund, Sweden ID: 874
/ MS-80: 7
Methods and instruments Oral/poster MS: 4th generation SR and XFEL Facilities Keywords: hybrid photon-counting, X-ray detector, time-resolved, Cadmium Telluride Advances with EIGER2 (CdTe) detectors for Synchrotron and Laboratory Dectris Ltd, Baden-Daettwil , Switzerland |
2:45pm - 5:10pm | MS-83: High pressure crystallography Location: Terrace 2A Session Chair: Lars Ehm Session Chair: Jon Henry Eggert Session Chair: Vitali Prakapenka Session Chair: Przemyslaw Dera Merged sessions |
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2:45pm - 2:50pm
ID: 1814 / MS-83: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1683 / MS-83: 2 All topics Invited lecture to session MS: High pressure crystallography, Texture, strain and structure in metals and ceramics Keywords: high pressure, crystallography of materials Experimental measures of the orientation dependence of the B1-B2 transformation in shock-compressed MgO Johns Hopkins University, Baltimore, United States of America 3:20pm - 3:50pm
ID: 1370 / MS-83: 3 Physics and fundamental crystallography Invited lecture to session MS: High pressure crystallography Keywords: Dynamic compression, diamond anvil cell, X-ray imaging Simultaneous imaging and diffraction of phase transitions at intermediate compression rates 1DESY, Notkestrasse 85, 2260 Hamburg, Germany; 2Lawrence Livermore National Laboratory, 7000 East Avenue, L-041 Livermore, CA 94550, USA 3:50pm - 4:10pm
ID: 1119 / MS-83: 4 Physics and fundamental crystallography Oral/poster MS: High pressure crystallography Keywords: High, Pressure, Ice, Planetary, Interiors Phase Changes in Dynamically Compressed Water 1University of Rostock, Rostock, Germany; 2Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany; 3Laboratoire LULI, Ecole Polytechnique, Palaiseau, France; 4SLAC National Accelerator Laboratory, Menlo Park, USA; 5University of Oslo, Oslo, Norwa 4:10pm - 4:30pm
ID: 990 / MS-83: 5 Physics and fundamental crystallography Oral/poster MS: High pressure crystallography Keywords: Dynamic-compression, Ultrafast-diffraction, high-pressure, high-temperature Investigations of the high-pressure, high-temperature behaviour of Au using laser-driven dynamic compression Lawrence Livermore National Laboratory, Livermore, United States of America 4:30pm - 4:50pm
ID: 395 / MS-83: 6 Bursary application Oral/poster MS: High pressure crystallography Keywords: non-hydrostatic stress; x-ray diffraction; host-inclusion system; structure Mineral inclusions as models to characterize deviatoric stress in single crystals 1University of Pavia, Pavia, Italy; 2Istituto di Geoscienze e Georisorse, Padua, Italy; 3Elettra Sincrotrone, Basovizza, Trieste, Italy Bibliography
Luca Bindi Marta Morana "Twinning, Superstructure and Chemical Ordering in Spryite, Ag8(As3+0.50As5+0.50)S6, at Ultra-Low Temperature: An X-Ray Single-Crystal Study" Minerals 11, no. 3 (2021) 286. Ambra Pisanu, Mauro Coduri, Marta Morana, Yasemin O. Ciftci, Aurora Rizzo, Andrea Listorti, Mattia Gaboardi, Luca Bindi, Valentine I. E. Queloz, Chiara Milanese,Giulia Grancini, and Lorenzo Malavasi. “Exploring the role of halide mixing in lead-free BZA2SnX4 two dimensional hybrid perovskites”. In: Journal of Materials Chemistry A8.4 (2020), pp. 1875–1886. Marta Morana, Boriana Mihailova, Ross J. Angel, and Matteo Alvaro. “Quartz metastability at high pressure: what new can we learn from polarized Raman spec- troscopy?” In: Physics and Chemistry of Minerals 47.8 (2020), p. 34. Matteo Alvaro, Mattia L. Mazzucchelli, Ross J. Angel, Mara Murri, Nicola Campomenosi, Marco Scambelluri, Fabrizio Nestola, Andrey V. Korsakov, Anatoly A. Tomilenko, Federica Marone, and Marta Morana. “Fossil subduction recorded by quartz from the coesite stability field”. In: Geology 48.1 (2020), pp. 24–28. Fabrizio Nestola, Cyrena A. Goodrich, Marta Morana, Anna Barbaro, Ryan S. Jakubek, Oliver Christ, Frank E. Brenker, M. Chiara Domeneghetti, M. Chiara Dalconi, Matteo Alvaro, Anna M. Fioretti, Konstantin D. Litasov, Marc D. Fries, Matteo Leoni, Nicola P. M. Casati, Peter Jenniskens, and Muawia H. Shaddad. “Impact shock origin of diamonds in ureilite meteorites”. In: Proceedings of the National Academy of Sciences 117.41 (2020), pp. 25310–25318. Marta Morana and Luca Bindi. “(Cu1−xAgx)2Te (x ≈ 0.4)), a New Telluride from the Good Hope Mine, Vulcan, Colorado (U.S.A.” In: Minerals 9.3 (2019), p. 194. Mario Santoro, Kamil Dziubek, Demetrio Scelta, Marta Morana, Federico A. Gorelli, Roberto Bini, Michael Hanfland, Jérôme Rouquette, Francesco di Renzo, and Julien Haines. “Dense, Subnano Phase of Clustered O2”. In: The Journal of Physical Chemistry C 123.14 (2019), pp. 9651–9657. Marco Piazzi, Marta Morana, Marco Coïsson, Federica Marone, Marcello Campione, Luca Bindi, Adrian P. Jones, Enzo Ferrara, and Matteo Alvaro. “Multi-analytical characterization of Fe-rich magnetic inclusions in diamonds”. In: Diamond and RelatedMaterials 98 (2019), p. 107489. Luca Bindi, Frank N Keutsch, Marta Morana, and Federica Zaccarini. “Spryite, Ag8(As3+0.5As5+0.5)S6: structure determination and inferred absence of superionic conduction of the first As3+-bearing argyrodite”. In: Physics and Chemistry of Minerals 44.1 (2017), pp. 75–82. 4:50pm - 5:10pm
ID: 187 / MS-83: 7 All topics Oral/poster MS: Phase transitions in complex materials (structure and magnetism), Crystallography using large volume presses and diamond anvil cells, High pressure crystallography Keywords: transition metal oxychloride; high pressure; phase transition; magnetic order; High-pressure low-temperature phase transitions and structural development in quasi-two-dimensional transition metal oxychlorides 1University of Bayreuth, Laboratory of Crystallography, Bayreuth, Germany; 2Carnegie Institution of Washington, Geophysical Laboratory, Washington DC, USA; 3Howard University, Washington DC, USA; 4Photon Sciences, Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany |
6:10pm - 7:00pm | KN-31: The contribution of crystallography to new vaccine formulations Location: Terrace 2A Session Chair: Graciela Carlota Díaz de Delgado Marcia Fantini |
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ID: 1572
/ KN-31: 1
Plenary and keynote Invited lecture to session Keywords: Oral vaccine, Porous silica, SAXS, XAS, XPCT Using crystallography tools to improve vaccine formulations 1University of São Paulo, Physics Institute, São Paulo - SP, Brazil; 2Chemistry Department, Federal University of São Paulo, Diadema - SP, Brazil; 3Innovation Division, Butantan Institute, São Paulo - SP, Brazil; 4Imunogenetic Laboratory, Butantan Institute, São Paulo - SP, Brazil; 5Virology Laboratory, Butantan Institute, São Paulo - SP, Brazil; 6Imunochemistry Laboratory, Butantan Institute, São Paulo - SP, Brazil; 7HZB für Materialien und Energie, Helmholtz-Zentrum Berlin, Berlin, Germany; 8Niels Bohr Institute, University of Copenhagen, |
Date: Saturday, 21/Aug/2021 | |
9:00am - 9:50am | KN-35: The Science of Symmetry Breaking Location: Terrace 2A Session Chair: Oksana Zaharko Harold Stokes |
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10:20am - 12:45pm | MS-90: Structure solution and poorly crystalline materials Location: Terrace 2A Session Chair: Angela Altomare Invited: Martin Schmidt (Germany), Katharine Page (USA) |
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10:20am - 10:25am
ID: 1820 / MS-90: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 622 / MS-90: 2 All topics Invited lecture to session MS: Structure solution and poorly crystalline materials Keywords: Structure determination from powder data, organic compounds, wrong crystal structures, Rietveld refinement, pair-distribution function refinement Wrong organic crystal structures solved and refined from powder data Goethe Universitaet, Frankfurt am Main, Germany 10:55am - 11:25am
ID: 1300 / MS-90: 3 Materials and minerals Invited lecture to session MS: Structure solution and poorly crystalline materials Keywords: x-ray diffraction, neutron diffraction, pair distribution function, catalysts, complex oxides Probing Chemical Short-range Order and other Nanoscale Motifs in the Solid State University of Tennessee, Knoxville, United States of America 11:25am - 11:45am
ID: 926 / MS-90: 4 Materials and minerals Oral/poster MS: Structure solution and poorly crystalline materials, Nanocrystalline materials, Disordered materials: spectroscopic and scattering techniques Keywords: Multiscale structures, polymers and fibrous materials, combined SAXS and WAXD Multiscale structural decoding of fibrous materials by SAXS and WAXD Empa, Materials Science and Technology 11:45am - 12:05pm
ID: 1309 / MS-90: 5 All topics Oral/poster MS: Structure solution and poorly crystalline materials, Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Keywords: macromolecule, polymer, SAXS, XAFS, amorphous Polarized resonant soft X-ray scattering measurements in polymer-grafted nanoparticles National Institute of Standards and Technology, Gaithersburg, United States of America 12:05pm - 12:25pm
ID: 1034 / MS-90: 6 Materials and minerals Oral/poster MS: Materials for energy conversion and storage, Structure solution and poorly crystalline materials, Disordered materials: spectroscopic and scattering techniques Posters only: Structure and phase transitions in advanced materials Keywords: liquid crystals; fluctuation scattering; disorder Understanding Order and Correlation in Liquid Crystals by Fluctuation Scattering 1RMIT University, Melbourne, Australia; 2Australian Nuclear Science and Technology Organisation, Australian Synchrotron, Australia; 3La Trobe Institute for Molecular Science, La Trobe University, Australia 12:25pm - 12:45pm
ID: 1084 / MS-90: 7 All topics Oral/poster MS: Structural bioinformatics, Novel techniques and insights into in vitro and in situ crystallisation for X-ray and electron diffraction, Solution scattering and combined techniques for biological systems, including component dynamics system, Structure solution and poorly crystalline materials, Total scattering, Matter at extreme conditions at SR and XFEL: complementarity of spectroscopy and diffraction, New applications of coherent scattering, 4th generation SR and XFEL Facilities, Disordered materials: spectroscopic and scattering techniques Posters only: Physical and fundamental crystallography (if it does not fit to any specific topics), Materials and minerals (if it does not fit to any specific topics), Methods, instrumentation (if it does not fit to any specific topics), Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: Fluctuation Scattering, XFEL, Novel Method Using the Pair Angle Distribution Function for Analysing Protein Structure RMIT Univeristy, Melbourne, Australia |
2:45pm - 5:10pm | MS-104: Diffraction imaging, grain mapping in materials and art Location: Terrace 2A Session Chair: Jonathan Paul Wright Session Chair: Sine Larsen Invited: Ashley Bucsek (USA), Frederik Vanmeert (Belgium) |
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2:45pm - 2:50pm
ID: 1830 / MS-104: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1345 / MS-104: 2 Methods and instruments Invited lecture to session MS: Diffraction imaging, grain mapping in materials and art Keywords: X-ray powder diffraction; imaging; quantification; chemical alteration; cultural heritage Macroscopic X-ray powder diffraction imaging for the study of oil paintings 1AXES Research Group, NANOLab Centre of Excellence, University of Antwerp, Antwerp, Belgium; 2Laboratory Department, Royal Institute for Cultural Heritage, Brussels, Belgium 3:20pm - 3:50pm
ID: 1437 / MS-104: 3 All topics Invited lecture to session MS: Diffraction imaging, grain mapping in materials and art Keywords: magnesium; annealing; recrystallization; diffraction; imaging A multiscale, multimodal approach to studying static recrystallization in Mg-3Zn-0.1Ca 1University of Michigan, Ann Arbor, United States of America; 2European Synchrotron Radiation Facility, Grenoble, France; 3Cornell High Energy Synchrotron Source, Ithaca, United States of America 3:50pm - 4:10pm
ID: 886 / MS-104: 4 Methods and instruments Oral/poster MS: Diffraction imaging, grain mapping in materials and art Keywords: 3D grain mapping, neutron imaging Trindex - 3D Grain Orientation Mapping with Neutron Imaging 1University of New South Wales, Australia; 2Paul-Scherrer Institute, Switzerland; 3Institute of Physics, Czech Republic; 4Japan Proton Accelerator Research Complex (J-PARC), Japan; 5Technical University of Denmark, Denmark; 6European Spallation Source ERIC, Sweden 4:10pm - 4:30pm
ID: 861 / MS-104: 5 Methods and instruments Oral/poster MS: Diffraction imaging, grain mapping in materials and art Keywords: 2D X-ray diffraction, microstructure, crystallite size, texture, bone New advanced tools for processing and analysis of 2D X-ray diffraction data: XRD2DScan software 7.0 1Universidad de Granada, 18002 Granada, Spain; 2Malvern Panalytical B.V., 7602 EA Almelo, The Netherlands 4:30pm - 4:50pm
ID: 1239 / MS-104: 6 Methods and instruments Oral/poster MS: Diffraction imaging, grain mapping in materials and art Keywords: Dark-field X-ray microscopy, dislocations, in-situ experiments, metals Visualizing the Dynamics of Subsurface Defects with Time-Resolved Dark-Field X-ray Microscopy Lawrence Livermore National Lab, Livermore, United States of America 4:50pm - 5:10pm
ID: 1218 / MS-104: 7 Methods and instruments Oral/poster MS: Diffraction imaging, grain mapping in materials and art Keywords: materials science, diffraction, gypsum, grains Diffraction imaging and tomography investigations on the hydration of gypsum plaster 1European Synchrotron Radiation Facility, 71 Avenue Des Martyrs, 38040 Grenoble , France; 2Institut de science de la Terre, Université Grenoble Alpes, 1381 Rue de la Piscine, 38610 Gières, France |
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