XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021

August 14 - 22, 2021 | Prague, Czech Republic

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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: 29th Apr 2024, 01:53:23pm CEST

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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
	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 Dylan Jayatilaka School of Molecular Sciences, The University of Western Australia 35 Stirling Highway, Crawley 6009 , Perth,Western Australia External Resource:
10:20am - 12:45pm	MS-5a: Crystal structure prediction Location: Terrace 2A Session Chair: Qiang Zhu Invited: Ivan Kruglov (Russia), Graeme Day (UK) Introduction
	10:20am - 10:25am ID: 1735 / MS-5a: 1 Introduction Oral/poster Introduction to session Qiang Zhu, Rajeev Ahuja 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 Ivan Kruglov^1,2, Alexey Yanilkin^1,2, Artem Oganov^3,1,2,4 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 External Resource: 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 Graeme M Day, Josh E. Campbell, Chi Y. Cheng University of Southampton, Southampton, United Kingdom External Resource: 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 Yizhi Xu¹, James Darby², Joseph Marrett³, Hatem Titi³, Tomislav Friščić³, Andrew Morris⁴, Mihails Arhangelskis¹ 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. External Resource: 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 Hongbin Zhang, Teng Long, Yixuan Zhang, Nuno Fortunato, Chen Shen, Oliver Gutfleisch Institute of Materials Science, Technical University of Darmstadt, 64287 Darmstadt, Germany External Resource: 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 Mihails Arhangelskis¹, Yizhi Xu¹, James P. Darby², Novendra Novendra³, Joseph M. Marrett⁴, Athanassios D. Katsenis⁴, Hatem M. Titi⁴, Andrew J. Morris⁵, Tomislav Friščić⁴, Alexandra Navrotsky^3,6 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 External Resource: 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-T_C superconductors based on lanthanoid and actinoid hydrides at moderate pressures Alexander Kvashnin¹, Dmitrii Semenok¹, Ivan Kruglov^2,3, Artem Oganov^1,2,3,4 ¹Skolkovo Institute of Science and Technology, Moscow, Russian Federation; ²Dukhov Research Institute of Automatics (VNIIA); ³Moscow Institute of Physics and Technology; ⁴Northwestern Polytechnical University External Resource:
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 Videos: M. Adam - V. Smith - R. Durst - J. Graf
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) Introduction
	2:45pm - 2:50pm ID: 1745 / MS-16: 1 Introduction Oral/poster Introduction to session Mariusz Jaskolski, Anthony Linden 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 50^th Anniversary of the Protein Data Bank – Prepublication Peer Review and Validation of Small-Molecule Ligands Bound to Proteins and Nucleic Acids Stephen K. Burley 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 External Resource: 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 Brian McMahon International Union of Crystallography, Chester, United Kingdom External Resource: 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 Suzanna Ward, Natalie Johnson, Matthew Lightfoot The Cambridge Crystallographic Data Centre (CCDC), Cambridge, United Kingdom External Resource: 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 Alexander Wlodawer National Cancer Institute, Frederick, MD, United States of America External Resource: 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 Dariusz Brzezinski^1,2,3, Zbigniew Dauter⁴, Wladek Minor³, Mariusz Jaskolski^1,5 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 External Resource:
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
	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 Uwe Grimm The Open University, Milton Keynes, United Kingdom External Resource:

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
	ID: 1328 / KN-7: 1 Plenary and keynote Invited lecture to session Keywords: 3D electron diffraction; structure refinement; nanocrystals; absolute structure Electron crystallography of molecular crystal Lukáš Palatinus Institute of Physics of the CAS, Prague, Czech Republic External Resource:
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) Introduction
	10:20am - 10:25am ID: 1748 / MS-19: 1 Introduction Oral/poster Introduction to session Ute Kolb, Petr Brázda 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 Brent Nannenga Arizona State University, Tempe, United States of America External Resource: 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 Enrico Mugnaioli¹, Iryna Andrusenko¹, Mauro Gemmi¹, Partha P. Das², Athanassios Galanis², Stavros Nicolopoulos² 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 External Resource: 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 Sergi Plana Ruiz^1,2, Yasar Krysiak³, Joaquim Portillo Serra⁴, Edith Alig⁵, Sònia Estradé¹, Francesca Peiró¹, Ute Kolb^2,6 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. External Resource: 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 Barbara Gruza, Michał Leszek Chodkiewicz, Paulina Maria Dominiak 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 External Resource: 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 Taimin Yang, Hongyi Xu, Xiaodong Zou 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). External Resource: 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 Gustavo Santiso-Quinones, Eric Hovestreydt, Arianna E. Lanza, Gunther Steinfeld ELDICO Scientific AG, 5234 Villigen, Switzerland External Resource:
1:30pm - 2:00pm	CS-2: Commercial session: Xenocs Location: Terrace 2A Session Chair: Jerome Boutant Session Chair: Milan Dopita 30 min company presentation video
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 Video
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) Introduction
	2:45pm - 2:50pm ID: 1762 / MS-32: 1 Introduction Oral/poster Introduction to session Jim Ciston, Mauro Gemmi 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 Emanuela Liberti^1,2, Arthur N. Moya¹, Kevin P. Treder¹, Colum M. O'Leary¹, Judy S. Kim^1,2,3, Peter D. Nellist¹, Angus I. Kirkland^1,2,3 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 External Resource: 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 Hongyi Xu, Xiaodong Zou Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden External Resource: 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 Ding Peng¹, Philip Nakashima² 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). External Resource: 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 Petr Brazda, Lukas Palatinus Institute of Physics of the Czech Academy of Sciences, Prague 8, Czech Republic External Resource: 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 Weilun Li¹, Bryan D. Esser¹, Anchal Yadav², Alison M. Funston^2,3, S. D. Findlay⁴, Changlin Zheng^5,6, Joanne Etheridge^1,5 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 External Resource: 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 Jian-Min Zuo, Yu-Tsun Shao, Haw-Wen Hsiao, Renliang Yuan, Qun Yang, Yang Hu 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 Gjonnes medal
	ID: 1851 / KN-10: 1 Plenary and keynote Invited lecture to session Keywords: electron diffraction, crystal structure analysis, method development The development of automated diffraction tomography Ute Kolb Johannes Gutenberg-University Mainz, Mainz, Germany External Resource: 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 Sven Hovmöller Stockholm university, Stockholm, Sweden External Resource:

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
	ID: 1464 / KN-13: 1 Plenary and keynote Invited lecture to session Keywords: correlated disorder, metal–organic frameworks, diffuse scattering, flexibility Structural flexibility and disorder in functional materials Andrew Goodwin University of Oxford, Oxford, United Kingdom External Resource:
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) Introduction
	10:20am - 10:25am ID: 1767 / MS-37: 1 Introduction Oral/poster Introduction to session Pierre Bordet, Emil Bozin 10:25am - 10:55am ID: 797 / MS-37: 2 Methods and instruments Invited lecture to session MS: Total scattering Keywords: 3D-PDF, local structure, nucleation, frustrated magnetism Pair Distribution Function Analysis in Materials Science Bo Brummerstedt Iversen Aarhus University, Aarhus, Denmark External Resource: 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 Stephan Rosenkranz, Matthew J. Krogstad, Raymond Osborn Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States of America External Resource: 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 Harry S Geddes¹, Henry D Hutchinson¹, Alex R Ha¹, Nicholas P Funnell², Andrew L Goodwin¹ 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. External Resource: 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 Ann-Christin Dippel¹, Olof Gutowski¹, Martin Roelsgaard², Bo B. Iversen², Marina Sturm¹, Martin v. Zimmermann¹ ¹Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; ²Department of Chemistry, Aarhus University, 8000 Aarhus C, Denmark External Resource: 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 Parke Kip Hamilton, Raju Baral, Jacob Christensen, Benjamin Frandsen Brigham Young University, Provo, United States of America External Resource: 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 Robert J. Koch¹, Ryan Sinclair², Marshall T. McDonnell³, R. Yu¹, Milinda Abeykoon⁴, Matt Tucker³, Alexei M. Tsvelik¹, Simon J. L. Billinge^1,5, Haidong D. Zhou², Weiguo Yin¹, Emil S. Bozin¹ 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 External Resource:
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 video

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
	ID: 1414 / KN-16: 1 Plenary and keynote Invited lecture to session Keywords: MicroED; electron diffraction, cryoem MicroED: conception, practice and future opportunities Tamir Gonen HHMI/UCLA, Los Angeles, United States of America External Resource:
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) Introduction
	10:20am - 10:25am ID: 1779 / MS-48: 1 Introduction Oral/poster Introduction to session Joke Hadermann, Junliang Sun 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 Tatiana Gorelik University of Ulm, Ulm, Germany External Resource: 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? Stef Smeets Netherlands eScience Center, Amsterdam, The Netherlands External Resource: 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 Yaşar Krysiak¹, Marcel Maslyk², Bruna N. N. Silva³, Sergi Plana-Ruiz^4,5, Hipassia M. Moura⁶, Erica O. Munsignatti⁶, Viviane S. Vaiss³, Ute Kolb^2,4, Wolfgang Tremel², Lukáš Palatinus⁷, Alexandre A. Leitão³, Bernd Marler⁸, Heloise O. Pastore⁶ 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 External Resource: 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 Iryna Andrusenko¹, Enrico Mugnaioli¹, Mauro Gemmi¹, Arianna E. Lanza^1,2, Victoria Hamilton³, Charlie L. Hall³, Jason Potticary³, Simon R. Hall³, Anna M. Piras⁴, Ylenia Zambito⁴ 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 External Resource: 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 Philipp Gollé-Leidreiter^1,4, Leonore Wiehl¹, Shrikant Bhat², Ute Kolb^1,3, Ralf Riedel¹ 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 External Resource: 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 Emre Yörük, Holger Klein, Stephanie Kodjikian 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 External Resource:
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) Introduction
	2:45pm - 2:50pm ID: 1782 / MS-52: 1 Introduction Oral/poster Introduction to session Carlo Meneghini, Siegbert Schmid 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 Marco Giorgetti University of Bologna, Bologna, Italy External Resource: 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 Ilaria Carlomagno¹, Jakub Drnec², Roberto Felici³, Carlo Meneghini⁴ ¹Elettra Sincrotrone Trieste, Basovizza, Italy; ²ESRF, Grenoble, France; ³SPIN-CNR, Rome, Italy; ⁴Università Roma Tre, Rome, Italy External Resource: 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 Paula Macarena Abdala, Muhammad Awais Naeem, Sung Min Kim, Athanasia Tsoukalou, Alexey Fedorov, Christoph Müller ETH Zurich, Zürich, Switzerland External Resource: 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) Nicola Precisvalle¹, Annalisa Martucci¹, Costanza Bonadiman¹, Simone Pollastri², Chiaramaria Stani² 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. External Resource: 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. Michelle Thiebaut^1,2,3, Caren Billing¹, David Billing^1,3, Deena Naidoo^1,3 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. External Resource: 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 Mikhail Viktorovich Kirichkov, Vladimir Andreevich Polyakov, Andrei Alexandrovich Tereshchenko, Victor Vasilievich Shapovalov, Alexander Alexandrovich Guda, Alexander Vladimirovich Soldatov 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. External Resource:
6:10pm - 7:00pm	KN-19: X-ray absorption spectroscopy and materials science: recent advances Location: Terrace 2A Session Chair: Giuliana Aquilanti Federico Boscherini
	ID: 1363 / KN-19: 1 Plenary and keynote Invited lecture to session Keywords: X-ray absorption spectroscopy, photocatalysis, free electron lasers X-ray absorption spectroscopy and materials science: recent advances Federico Boscherini University of Bologna, Bologna, Italy External Resource:

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
	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 Yanming Ma College of Physics, Jilin Univ., Changchun 130012, China External Resource:
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) Introduction
	10:20am - 10:25am ID: 1790 / MS-59: 1 Introduction Oral/poster Introduction to session Consiglia Tedesco, Toru Asahi 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 Sota SATO Department of Applied Chemistry, The University of Tokyo, Tokyo, Japan External Resource: 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 Marijana Đaković, Mateja Pisačić University of Zagreb, Zagreb, Croatia External Resource: 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 Julieta Alday¹, Mateo Michel Torino¹, Lucia Alvarez², Maria Gabriela Lagorio¹, Cristian Huck Iriart³, Sebastian Suarez¹ 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 External Resource: 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. Nikita Bogdanov^1,2, Valentina Milašinović³, Boris Zakharov^1,2, Elena Boldyreva^1,2, Krešimir Molčanov³ ¹Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russia; ²Novosibirsk State University, Novosibirsk, Russia; ³Ruđer Bošković Institute, Zagreb, Croatia External Resource: 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 Nick Gerasimchuk¹, Mikhail Barybin² ¹Missouri State University, Springfield, Missouri, United States of America; ²University of Kansas, Lawrence, Kansas, United States of America External Resource: 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 SUGANYA SURESH¹, SARAVANAN KANDASAMY², KUMARADHAS POOMANI¹ 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) External Resource:
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) Introduction
	2:45pm - 2:50pm ID: 1802 / MS-71a: 1 Introduction Oral/poster Introduction to session Simon Billinge, Angela Trapananti 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? Takeshi Egami^1,2 ¹University of Tennessee, Knoxville, United States of America; ²Oak Ridge National Laboratory, Oak Ridge, United States of America External Resource: 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 Shinya Hosokawa Kumamoto University, Kumamoto, Japan External Resource: 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 Andrew V. Martin¹, Jack Binns¹, Patrick Adams¹, Tamar L. Greaves¹, Connie Darmanin² 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. External Resource: 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 Ida Gjerlevsen Nielsen, Sanna Sommer, Bo Brummerstedt Iversen Center for Materials Crystallography, Department of Chemistry and iNano, Aarhus University, Aarhus C, Denmark External Resource: 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 Fabio Iesari¹, Hiroyuki Setoyama², Toshihiro Okajima¹ ¹Aichi Synchrotron Radiation Center (Seto, Aichi, Japan); ²Kyushu Synchrotron Light Research Center (Tosu, Saga, Japan) External Resource: 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 Guanqun Cai¹, Franz Demmel², Richard Dixey¹, Bernet E. Meijer¹, Shurong Yuan¹, Helen C. Walker², Anthony E. Phillips¹ ¹Queen Mary University of London, London, United Kingdom; ²ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Harwell Oxford OX11 0QX, United Kingdom External Resource:
6:10pm - 7:00pm	KN-26: Complexity in crystals and minerals Location: Terrace 2A Session Chair: Milan Rieder Sergey Krivovichev
	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 Sergey V. Krivovichev^1,2 ¹Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; ²St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg, Russia External Resource:
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 Video
	ID: 1915 / PL-2: 1 Plenary and keynote Invited lecture to session Keywords: battery material;s, nuclear magnetic resonance In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods Clare Grey University of Cambridge, Cambridge, United Kingdom External Resource:

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
	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. Alexander Eugenievich Blagov National Research Center «Kurchatov Institute», Moscow, Russian Federation External Resource:
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) Introduction
	10:20am - 10:25am ID: 1811 / MS-80: 1 Introduction Oral/poster Introduction to session Makina Yabashi, Sofia Diaz-Moreno 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. Jean Susini Synchrotron SOLEIL, Gif sur Yvette, France External Resource: 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 Ichiro Inoue¹, Yuichi Inubushi^1,2, Taito Osaka¹, Toru Hara¹, Eiji Nishibori³, Makina Yabashi¹ 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. External Resource: 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 Karol Nass¹, Camila Bacellar¹, Claudio Cirelli¹, Florian Dworkowski¹, Yaroslav Gevorkov², Daniel James¹, Philip J. M. Johnson¹, Demet Kekilli¹, Gregor Knopp¹, Isabelle Martiel¹, Dmitry Ozerov¹, Alexandra Tolstikova², Laura Vera¹, Tobias Weinert¹, Oleksandr Yefanov², Joerg Standfuss¹, Sven Reiche¹, Christopher J. Milne¹ ¹Paul Scherrer Institut, Forschungstrasse 111, Villigen, 5232, Switzerland; ²Center for Free-Electron Laser Science, Notkestrasse 85, Hamburg, 22607, Germany External Resource: 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 John Richard Helliwell University of Manchester, Manchester, United Kingdom External Resource: 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 Angel Rodriguez-Fernandez¹, Ana Diaz², Anand H. S. Iyer³, Mariana Verezhak², Klaus Wakonig², Magnus H. Colliander³, Dina Carbone⁴ ¹Eu XFEL GmbH, Schenefeld, Germany; ²Paul Scherrer Institute, Villigen PSI, Switzerland; ³Chalmers University of Technology, Gothenburg, Sweden; ⁴MAX IV, Lund University, Lund, Sweden External Resource: 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 Stefan Brandstetter, Max Burian Dectris Ltd, Baden-Daettwil , Switzerland External Resource:
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 Invited: June Wicks (USA), Rachel Husband (Germany) Introduction
	2:45pm - 2:50pm ID: 1814 / MS-83: 1 Introduction Oral/poster Introduction to session Lars Ehm, Jon Henry Eggert, Vitali Prakapenka, Przemyslaw Dera 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 June Ki Wicks Johns Hopkins University, Baltimore, United States of America External Resource: 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 Rachel J. Husband¹, Zsolt Jenei², Johannes Hagemann¹, Earl F. O'Bannon², William J. Evans², Andreas Schropp¹, Konstantin Glazyrin¹, Hanns-Peter Liermann¹ ¹DESY, Notkestrasse 85, 2260 Hamburg, Germany; ²Lawrence Livermore National Laboratory, 7000 East Avenue, L-041 Livermore, CA 94550, USA External Resource: 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 Michael G Stevenson¹, Lisa M V Zinta¹, Benjamin Heuser¹, Zhiyu He¹, Divyanshu Rajan¹, Mandy Bethkenhagen¹, Martin French¹, Armin Bergermann¹, Ronald Redmer¹, Thomas Cowan², Oliver Humphries², Julian Lütgert², Katja Voigt², Anja Schuster², Tommaso Vinci³, Emma E McBride⁴, Nicholas J Hartley⁴, Arianna Gleason- Holbrook⁴, Siegfried Glenzer⁴, Silvia Pandolfi⁴, Adrien Descamps⁴, Benjamin Ofori-Okai⁴, Christopher Schoenwaelder⁴, Griffin Glenn⁴, Luke B Fletcher⁴, Bob Nagler⁴, Hae Ja Lee⁴, Eric Galtier⁴, Dimitri Khaghani⁴, Jean-Alexis Hernandez⁵, Alessandra Ravasio³, Dominik Kraus^1,2 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 External Resource: 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 Amy Coleman, Raymond Smith, Tom Lockard, Damian Swift, James McNaney Lawrence Livermore National Laboratory, Livermore, United States of America External Resource: 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 Marta Morana¹, Ross J. Angel², Alice Girani¹, Mara Murri¹, Frederico Alabarse³, Matteo Alvaro¹ 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. External Resource: 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 Achim Mathias Schaller¹, Maxim Bykov^2,3, Elena Bykova², Konstantin Glazyrin⁴, Sander van Smaalen¹ 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 External Resource:
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
	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 Márcia Carvalho de Abreu Fantini¹, Cristiano Luis Pinto Oliveira¹, José Luiz de Souza Lopes¹, Tereza da Silva Martins², Milena Apetito Akamatsu³, Aryene Góes Trezena⁴, Milene Tino de Franco⁴, Viviane Fongaro Botosso⁵, Osvaldo Augusto Brazil Esteves Sant´Anna⁶, Nikolay Kardjilov⁷, Martin Kjaerulf Rasmussen⁸, Heloísa Nunes Bordallo⁸ 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, External Resource:

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
	ID: 1224 / KN-35: 1 Plenary and keynote Invited lecture to session Keywords: representation theory, phase transitions The science of symmetry breaking: A personal journey Harold T Stokes Brigham Young University, Provo, United States of America External Resource:
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) Introduction
	10:20am - 10:25am ID: 1820 / MS-90: 1 Introduction Oral/poster Introduction to session Angela Altomare 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 Martin U. Schmidt, Viktoria Gramakov, Carina Schlesinger, Lukas Tapmeyer Goethe Universitaet, Frankfurt am Main, Germany External Resource: 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 Katharine Page University of Tennessee, Knoxville, United States of America External Resource: 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 Antonia Neels, Alex Dommann, Anjani Maurya Empa, Materials Science and Technology External Resource: 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 Dean DeLongchamp National Institute of Standards and Technology, Gaithersburg, United States of America External Resource: 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 Jack Binns¹, Patick Adams¹, Cameron M. Kewish^2,3, Tamar L. Greaves¹, Andrew V. Martin¹ ¹RMIT University, Melbourne, Australia; ²Australian Nuclear Science and Technology Organisation, Australian Synchrotron, Australia; ³La Trobe Institute for Molecular Science, La Trobe University, Australia External Resource: 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 Patrick Leslie Raphael Adams, Jack Binns, Tamar L. Greaves, Andrew V Martin RMIT Univeristy, Melbourne, Australia External Resource:
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) Introduction
	2:45pm - 2:50pm ID: 1830 / MS-104: 1 Introduction Oral/poster Introduction to session Jonathan Paul Wright, Sinex Larsen 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 Frederik Vanmeert^1,2, Steven de Meyer¹, Arthur Gestels¹, Steven Saverwyns², Koen Janssens¹ ¹AXES Research Group, NANOLab Centre of Excellence, University of Antwerp, Antwerp, Belgium; ²Laboratory Department, Royal Institute for Cultural Heritage, Brussels, Belgium External Resource: 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 Sangwon Lee¹, Tracy Berman¹, Can Yildirim², Kate Shanks³, Carsten Detlefs², John Allison¹, Ashley Bucsek¹ 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 External Resource: 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 Patrick Kin Man Tung¹, Stavros Samothrakitis², Camilla Larsen², Nancy Elewa³, Ryoji Kiyanagi⁴, Takenao Shinohara⁴, Luise Theil Kuhn⁵, Robin Woracek⁶, Markus Strobl², Petr Sittner³, Soren Schmidt⁶ 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 External Resource: 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 Alejandro Rodriguez-Navarro¹, Natalia Dadivanyan², Anil Kumar², Milen Gateshki² ¹Universidad de Granada, 18002 Granada, Spain; ²Malvern Panalytical B.V., 7602 EA Almelo, The Netherlands External Resource: 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 Leora Dresselhaus-Marais Lawrence Livermore National Lab, Livermore, United States of America External Resource: 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 Michela La Bella^1,2, Rogier Besselink², Alexander E. S. Van Driessche², Jonathan P. Wright¹, Carlotta Giacobbe¹, Alejandro Fernandez-Martinez² 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 External Resource:

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Privacy Statement · Conference: IUCr 2021 | August 14 - 22, 2021 | Prague, Czech Republic

XXV General Assembly and Congress of the International Union of Crystallography - IUCr 2021

August 14 - 22, 2021 | Prague, Czech Republic

Conference Agenda

XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021