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 - 9:50amKN-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:
Video Link
 
10:20am - 12:45pmMS-5a: Crystal structure prediction
Location: Terrace 2A
Session Chair: Qiang Zhu

Invited: Ivan Kruglov (Russia), Graeme Day (UK)

 
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 Kruglov1,2, Alexey Yanilkin1,2, Artem Oganov3,1,2,4

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:
Video Link


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:
Video Link


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:
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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:
Video Link


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 Navrotsky3,6

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:
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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

Alexander Kvashnin1, Dmitrii Semenok1, Ivan Kruglov2,3, Artem Oganov1,2,3,4

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:
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1:30pm - 2:30pmCS-1: Commercial session: Bruker / Incoatec
Location: Terrace 2A
Session Chair: Martin Adam
Session Chair: Joerg Wiesmann

60 min company presentation

2:45pm - 5:10pmMS-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)

 
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 50th 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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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 Brzezinski1,2,3, Zbigniew Dauter4, Wladek Minor3, Mariusz Jaskolski1,5

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:
Video Link
 
6:10pm - 7:00pmKN-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:
Video Link
 
Date: Monday, 16/Aug/2021
9:00am - 9:50amKN-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:
Video Link
 
10:20am - 12:45pmMS-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)

 
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:
Video Link


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:
Video Link


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 Ruiz1,2, Yasar Krysiak3, Joaquim Portillo Serra4, Edith Alig5, Sònia Estradé1, Francesca Peiró1, Ute Kolb2,6

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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link
 
1:30pm - 2:00pmCS-2: Commercial session: Xenocs
Location: Terrace 2A
Session Chair: Jerome Boutant
Session Chair: Milan Dopita

30 min company presentation

2:00pm - 2:30pmCS-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 - 5:10pmMS-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)

 
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 Liberti1,2, Arthur N. Moya1, Kevin P. Treder1, Colum M. O'Leary1, Judy S. Kim1,2,3, Peter D. Nellist1, Angus I. Kirkland1,2,3

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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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. Funston2,3, S. D. Findlay4, Changlin Zheng5,6, Joanne Etheridge1,5

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:
Video Link


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 - 7:00pmKN-10: Gjonnes medal lecture
Location: Terrace 2A
Session Chair: Louisa Meshi

Ute Kolb, Sven Hovmöller

 
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:
Video Link


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:
Video Link
 
Date: Tuesday, 17/Aug/2021
9:00am - 9:50amKN-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:
Video Link
 
10:20am - 12:45pmMS-37: Total scattering
Location: Terrace 2A
Session Chair: Pierre Bordet
Session Chair: Emil Bozin

Invited: Stephan Rosenkranz (USA)Bo Brummerstedt Iversen (Denmark)

 
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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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. Billinge1,5, 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:
Video Link
 
1:30pm - 2:00pmCS-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 - 9:50amKN-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:
Video Link
 
10:20am - 12:45pmMS-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)

 
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:
Video Link


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:
Video Link


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-Ruiz4,5, Hipassia M. Moura6, Erica O. Munsignatti6, Viviane S. Vaiss3, Ute Kolb2,4, 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:
Video Link


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. Lanza1,2, 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:
Video Link


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-Leidreiter1,4, Leonore Wiehl1, Shrikant Bhat2, Ute Kolb1,3, 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:
Video Link


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:
Video Link
 
2:45pm - 5:10pmMS-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)

 
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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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 Thiebaut1,2,3, Caren Billing1, David Billing1,3, Deena Naidoo1,3

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:
Video Link


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:
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6:10pm - 7:00pmKN-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:
Video Link
 
Date: Thursday, 19/Aug/2021
9:00am - 9:50amKN-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:
Video Link
 
10:20am - 12:45pmMS-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)

 
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:
Video Link


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:
Video Link


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:
Video Link


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 Bogdanov1,2, Valentina Milašinović3, Boris Zakharov1,2, Elena Boldyreva1,2, Krešimir Molčanov3

1Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russia; 2Novosibirsk State University, Novosibirsk, Russia; 3Ruđer Bošković Institute, Zagreb, Croatia

External Resource:
Video Link


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:
Video Link


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:
Video Link
 
2:45pm - 5:10pmMS-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)

 
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 Egami1,2

1University of Tennessee, Knoxville, United States of America; 2Oak Ridge National Laboratory, Oak Ridge, United States of America

External Resource:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link
 
6:10pm - 7:00pmKN-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. Krivovichev1,2

1Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; 2St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg, Russia

External Resource:
Video Link
 
7:10pm - 7:50pmPL-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 

 
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:
Video Link
 
Date: Friday, 20/Aug/2021
9:00am - 9:50amKN-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:
Video Link
 
10:20am - 12:45pmMS-80: 4th generation SR and XFEL Facilities
Location: Terrace 2A
Session Chair: Makina Yabashi
Session Chair: Sofia Diaz-Moreno

Invited: Jean Susini (France)

 
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:
Video Link


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 Inubushi1,2, 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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link
 
2:45pm - 5:10pmMS-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)

 
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:
Video Link


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:
Video Link


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 Kraus1,2

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:
Video Link


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:
Video Link


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:
Video Link


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 Bykov2,3, 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:
Video Link
 
6:10pm - 7:00pmKN-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:
Video Link
 
Date: Saturday, 21/Aug/2021
9:00am - 9:50amKN-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:
Video Link
 
10:20am - 12:45pmMS-90: Structure solution and poorly crystalline materials
Location: Terrace 2A
Session Chair: Angela Altomare

Invited: Martin Schmidt (Germany), Katharine Page (USA)

 
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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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. Kewish2,3, 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:
Video Link


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:
Video Link
 
2:45pm - 5:10pmMS-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)

 
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 Vanmeert1,2, 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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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:
Video Link


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 Bella1,2, 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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