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: 6th Dec 2022, 01:53:22am CET

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Session Overview
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


MicroED: conception, practice and future opportunities

Tamir Gonen

HHMI/UCLA, Los Angeles, United States of America

9:00am - 9:50amKN-17: In-situ and In-operando diffraction Studies of Li Ion Battery Electrodes
Location: Terrace 2B
Session Chair: Radovan Cerny

Gwenaelle Rousse


In-situ and In-operando diffraction Studies of Li Ion Battery Electrodes

Gwenaelle ROUSSE

Sorbonne Université - Collège de France, PARIS cedex 5, France

9:00am - 9:50amKN-18: Electron density, and its interplay with the energy and properties of molecules and solids
Location: Club A
Session Chair: Catharine Esterhuysen

Julia Contreras-Garcia


Electron density, and its interplay with the energy and properties of molecules and solids

Julia Contreras-García

Sorbonne Université-CNRS, Paris, France

9:50am - 10:20amMorning break 4: Exhibition, posters, coffee/tea
Location: Exhibition and poster area
10:20am - 12:45pmMS-41: Macromolecular machines and hybrid methods to crystallography
Location: Club B
Session Chair: Michael Landsberg
Session Chair: Dmitry Svergun

Invited: Kristina Djinovic-Carugo (Austria), Tanmay Bharat (India)

10:20am - 10:25am

Introduction to session

Michael Landsberg, Dmitry Svergun

10:25am - 10:55am

Structural biology of prokaryotic cell surfaces

Tanmay Bharat

University of Oxford, Oxford, United Kingdom

10:55am - 11:25am

Order from disorder in the sarcomere: FATZ forms a fuzzy complex and phase-separated macromolecular condensates with α-actinin


University of Vienna, Vienna, Austria

11:25am - 11:45am

Deciphering the role of unique bacterial transcription-associated factor HelD.

Tomáš Kovaľ1, Tomáš Kouba2, Petra Sudzinová3, Jiří Pospíšil3, Barbora Brezovská3, Jarmila Hnilicová3, Hana Šanderová3, Martina Janoušková3, Michaela Šiková3, Petr Halada3, Michal Sýkora4, Ivan Barvík5, Jiří Nováček6, Mária Trundová1, Jarmila Dušková1, Tereza Skálová1, URee Chon7, Katsuhiko S. Murakami7, Libor Krásný3, Jan Dohnálek1

1Institute of Biotechnology of the Czech Academy of Sciences, Vestec, Czech Republic; 2EMBL Grenoble, Grenoble, France; 3Institute of Microbiology of the Czech Academy of Sciences, Prague, Czech Republic; 4Institute of Molecular Genetics of the Czech Academy of Sciences, Prague, Czech Republic; 5Faculty of Mathematics and Physics, Institute of Physics, Charles University, Prague, Czech Republic; 6CEITEC, Masaryk University, Brno, Czech Republic; 7The Center for RNA Molecular Biology, Pennsylvania State University, University Park, PA, USA

11:45am - 12:05pm

Anomalous small-angle X-ray scattering on biological macromolecules at the P12 beamline of EMBL-Hamburg

Andrey Gruzinov1, Martin Schroer1, Clement Blanchet1, Karen Manalastas-Cantos1, Alexey Kikhney1, Nelly Hajizadeh1, Florian Wieland2, Florian Schulz3, Daniel Franke1, Cy Jeffries1, Dmitri Svergun1

1EMBL Hamburg c/o DESY, Notkestrasse 85, 22607 Hamburg, Germany; 2Helmholtz-Zentrum Geesthacht (Außenstelle DESY), Notkestrasse 85, 22607 Hamburg, Germany; 3University of Hamburg, Grindelallee 117, 20146 Hamburg, Germany

12:05pm - 12:25pm

An asymmetric structure of the filament is key to inducing flagellar curvature and enabling motility in the Leptospira spirochete

Fabiana San Martin1, Kimberley H Gibson2, Felipe Trajtenberg1, Megan R Brady2, Elsio A Wunder3, Mathieu Picardeau4, Ariel Mechaly1, Albert I Ko3, Charles V Sindelar2, Alejandro Buschiazzo1

1Lab of Molecular & Structural Microbiology, Institut Pasteur de Montevideo, Mataojo 2020, Montevideo, Uruguay; 2Dept of Molecular Biophysics and Biochemistry, Yale School of Medicine, New Haven, USA; 3Dept of Epidemiology of Microbial Diseases, Yale School of Public Health, New Haven, USA; 4Biology of Spirochetes Unit, Institut Pasteur, Paris, France

12:25pm - 12:45pm

Structure of the 80S ribosome from Candida albicans revealed by integrative structural biology approach

Yuri Zgadzay1,2, Olga Kolosova2, Artem Stetsenko3, Konstantin Usachev1, Shamil Validov1, Andrey Rogachev4, Albert Guskov3,4, Marat Yusupov1,2

1Laboratory of Structural Biology, Institute of Fundamental Medicine and Biology, Kazan Federal University, Kazan, Russia; 2Department of Integrated Structural Biology, Institute of Genetics and Molecular and Cellular Biology, University of Strasbourg, Illkirch, France; 3Groningen Biomolecular Sciences and Biotechnology Institute (GBB), University of Groningen, Groningen, the Netherlands; 4Moscow Institute of Physics and Technology, Dolgoprudny, Russia

10:20am - 12:45pmMS-42: Novel techniques and insights into in vitro and in situ crystallisation for X-ray and electron diffraction.
Location: Club A
Session Chair: Lars Redecke
Session Chair: Fasseli Coulibaly

Invited: Haruki Hasegawa (USA), Alexandra Ros (USA)

10:20am - 10:25am

Introduction to session

Lars Redecke, Fasseli Coulibaly

10:25am - 10:55am

Concurrent crystallization of multiple proteins in a single cell without interfering each other’s phase separation events

Haruki Hasegawa

Amgen Inc, South San Francisco, United States of America

10:55am - 11:25am

Microfluidic Tools Reducing Sample Amount in Serial Crystallography with XFELs

Alexandra Ros

Arizona State University, Tempe, United States of America

11:25am - 11:45am

MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography

Max T. B. Clabbers2,4, Susannah Holmes1, Timothy W. Muusse3, Parimala Vajjhala3, Sara J. Thygesen3, Alpeshkumar K. Malde5, Dominic J. B. Hunter3,6,7, Tristan I. Croll8, Leonie Flueckiger1, Jeffrey D. Nanson3, Md. Habibur Rahaman3, Andrew Aquila9, Mark S. Hunter9, Mengning Liang9, Chun Hong Yoon9, Jingjing Zhao2, Nadia A. Zatsepin1, Brian Abbey1, Emma Sierecki6, Yann Gambin6, Katryn J. Stacey3, Connie Darmanin1, Bostjan Kobe3,7,10, Hongyi Xu2, Thomas Ve5

1Australian Research Council Centre of Excellence in Advanced Molecular Imaging, Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, Australia; 2Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; 3School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia; 4Department of Biological Chemistry, University of California Los Angeles, Los Angeles, California, USA; 5Institute for Glycomics, Griffith University, Southport, Queensland, Australia.; 6EMBL Australia Node in Single Molecule Science, University of New South Wales, Kensington, New South Wales, Australia; 7Institute for Molecular Bioscience, The University of Queensland, Brisbane, Queensland, Australia; 8Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK.; 9Linac Coherent Light Source, SLAC National Accelerator Laboratory, Menlo Park, California, USA.; 10Australian Infectious Diseases Research Centre, The University of Queensland, Brisbane, Queensland, Australia.

11:45am - 12:05pm

The crystallomics pipeline, a shotgun approach on native proteomes to (re)discover the unsuspected

Sylvain Engilberge1,2, Olivier Lemaire3, Marie-Caroline Mueller3, Filip Leonarski3, Chia-Ying Huang1, Takashi Tomizaki1, Naohiro Matsugaki5, Antoine Royant4, Vincent Olieric1, Meitian Wang1, Tristan Wagner3

1Swiss Light Source, Paul Scherrer Institut, Forschungsstrasse 111, Villigen-PSI, 5232, Switzerland; 2European Synchrotron Radiation Facility, 38043 Grenoble, France; 3Max-Planck-Institut für Marine Mikrobiologie, Celsiusstraße 1, 28359, Bremen, Germany; 4Structural Biology Research Center, Photon Factory, Institute of Materials Structure Science, High Energy Accelerator Research Organization, Tsukuba, 305-0801, Japan.; 5Institut de Biologie Structurale (IBS), Universite ́ Grenoble Alpes, CEA, CNRS, 71 avenue des Martyrs, Grenoble Cedex 9, 38044, France

12:05pm - 12:25pm

Protein crystallization assisted by the crystallophore.

Eric Girard1, Zaynab Alsalman1, Adeline Robin1, Sylvain Engilberge1, Amandine Roux2, François Riobé2, Olivier Maury2

1Institut de Biologie Structurale, Grenoble, France; 2Ecole Normale Supérieure, Lyon, France

12:25pm - 12:45pm

Protein crystallisation in agarose gel, a cheap and versatile technique

Jose A. Gavira1, Fiora Artusio2, Albert Castellví3, Roberto Pisano2

1CSIC, Granada, Spain; 2Politecnico di Torino, Torino, Italy; 3Structural Biology, Molecular Biology Institute of Barcelona, Barcelona, Spain

10:20am - 12:45pmMS-43: Solid state reactions and dynamics
Location: Terrace 2B
Session Chair: Franziska Emmerling
Session Chair: Javier Marti-Rujas

Invited: Hiroyoshi Ohtsu (Japan), Paolo Pio Mazzeo (Italy)

10:20am - 10:25am

Introduction to session

Franziska Emmerling, Javier Marti-Rujas

10:25am - 10:55am

Stepwise evolution of molecular nanoaggregates inside the pores of a highly flexible Metal-Organic Framework.

Paolo Pio Mazzeo1,2, Davide Balestri1, Claudia Carraro1, Nicola Demitri3, Paolo Pelagatti1,4, Alessia Bacchi1,2

1Dipartimento di Scienze Chimiche, della Vita e della Sostenibilità Ambientale, Università di Parma, Viale delle Scienze, 17A, 43124 Parma (Italy); 2Biopharmanet-TEC, Università degli studi di Parma via Parco Area delle Scienze 27/A, 43124 Parma (Italy); 3Elettra—Sincrotrone Trieste S.S. 14 Km 163.5 in Area Science Park, 34149 Basovizza—Trieste (Italy); 4Centro Interuniveristario di Reattività Chimica e Catalisi (CIRCC) Via Celso Ulpiani 27, 70126 Bari (Italy)

10:55am - 11:25am

Kinetic assembly of coordination networks creates flexible and functional materials

Hiroyoshi Ohtsu

Tokyo Institute of Technology, Meguro-ku, Tokyo, Japan

11:25am - 11:45am

In-situ XRD and PDF investigation of battery fluoride materials MF3.3H2O (M = Fe, Cr) in controlled atmosphere: accessing new phases with controlled chemistry

Martin Schreyer1, Gwilherm Nénert1, Kerstin Forsberg2, Claire V. Colin3

1Malvern Panalytical B.V., Almelo, Netherlands, The; 2School of Chemical Science and Engineering, Royal Institute of Technology, Teknikringen 42, SE 100 44 Stockholm, Sweden; 3Université Grenoble Alpes, Institut Néel, F-38042 Grenoble, France

11:45am - 12:05pm

Light- and temperature-induced linkage isomerism in a series of NiII, CuII and CoIII complexes in the solid state

Sylwia Ewa Kutniewska1, Patryk Borowski1, Krystyna Deresz1, Radoslaw Kaminski1, Adam Krowczynski1, Wlodzimierz Buchowicz2, Dominik Schaniel3, Katarzyna Jarzembska1

1Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warsaw, Poland; 2Department of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland; 3CRM2, Jean Barriol Institute, CNRS UMR 7036, University of Lorraine, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France

12:05pm - 12:25pm

Studies of the functional characteristics of adaptive X-ray optical elements based on combination of longitudinal and transverse acoustic waves in wide frequency ranges

Alexander Blagov1,2, Anton Targonskiy1,2, Valentin Akkuratov1,2, Yan Eliovich1,2, Vahan Kocharyan3,4, Anton Kulikov1,2, Artur Movsisyan3,4, Tigran Muradyan3, Yuri Pisarevsky1,2, Alexei Seregin1,2, Mikhail Kovalchuk1,2

1NRC “Kurchatov institute”, 1, Akademika Kurchatova pl., Moscow, Russia, 123182; 2FSRC “Crystallography and photonics” RAS, 59, Leninskii pr., Moscow, Russia, 119333; 3Institute of Applied Problems of Physics NAS of Armenia, 25, Hrachya Nersissian Str., Yerevan, Republic of Armenia, 0014; 4Tomsk Polytechnic University, 30, Lenin Avenue, Tomsk, Russia, 634050

12:25pm - 12:45pm

In situ control of Photochromic properties with dual photoreactive soft crystal

Akiko Sekine, Yuta Yamazaki, Masato Tanaka, Hidehiro Uekusa

Department of Chemistry, Tokyo Institute of Technology, Tokyo, Japan

10:20am - 12:45pmMS-44: Beyond pure point diffraction: Theory and application of diffuse scattering
Location: Club H
Session Chair: Nicolae Strungaru
Session Chair: Uwe Grimm

Invited: Chrizaldi Neil Manibo (Germany),  Ella Mara Schmidt (Germany)

10:20am - 10:25am

Introduction to session

Nicolae Strungaru, Uwe Grimm

10:25am - 10:55am

The mathematics of absolutely continuous diffraction

Chrizaldy Neil Manibo

Bielefeld University, Bielefeld, Germany

10:55am - 11:25am

Mean field theory calculations to model single crystal diffuse scattering

Ella Mara Schmidt, Johnathan Bulled, Andrew Goodwin

University of Oxford, Oxford, United Kingdom

11:25am - 11:45am


Vladimir Alekseevich Belyakov

Landau Institute for Theoretical Physics, Moscow, Russian Federation

11:45am - 12:05pm

Characterization of the correlated disorder in Ge2Bi4Te7

Matthias Quintelier, Stefano Canossa, Mylène Hendrickx, Romy Poppe, Joke Hadermann

University of Antwerp, Wommelgem, Belgium

12:05pm - 12:25pm

Tuning of disordered local structure in Prussian Blue analogues

Yevheniia Kholina, Arkadiy Simonov

ETH Zurich, Zurich, Switzerland

12:25pm - 12:45pm

Implementation for coping with sample and instrument effects for reverse Monte Carlo modelling of total scattering data

Yuanpeng Zhang

Oak Ridge National Laboratory, Knoxville, United States of America

10:20am - 12:45pmMS-45: Frustrated magnetic order and emerging science
Location: Club C
Session Chair: Romain Sibille
Session Chair: Geetha Balakrishnan

Invited: Beauvois Ketty (France), Nicolas Gauthier (USA)

10:20am - 10:25am

Introduction to session

Roman Sibille, Geetha Balakrishnan

10:25am - 10:55am

Dimer physics in the frustrated Cairo pentagonal antiferromagnet Bi2Fe4O9

Ketty Beauvois1,2, Virginie Simonet3, Sylvain Petit4, Julien Robert3, Frédéric Bourdarot2, Marin Gospodinov5, Sacha Mukhin6, Rafik Ballou3, Vassil Skumryev7, Eric Ressouche2

1Institut Laue Langevin, Grenoble, France; 2CEA, IRIG/DEPHY/MEM-MDN, Grenoble, France; 3Institut Néel, CNRS, Grenoble, France; 4CEA-CNRS, LLB Saclay, France; 5Institute of Solid State Physics, Bulgarian Academy of Sciences, Bulgaria; 6Russian Academy of science, Russia; 7Universitat Autonoma de Barcelona, Spain

10:55am - 11:25am

Characterizing the local charge density to determine complex magnetic correlations, and vice versa

Nicolas Gauthier

Stanford University & SLAC National Accelerator Laboratory, Stanford, California 94305, USA

11:25am - 11:45am

Magnetic structure and interactions in 2D layered van der Waals semiconductors CrPS4 and MnPSe3 probed with neutron scattering

Stuart Calder1, Amanda Haglund2, Yaohua Liu1, Daniel Pajerowski1, Huibo Cao1, Travis Williams1, Alexander Kolesnikov1, Vasile Garlea1, David Mandrus2

1Oak Ridge National Laboratory; 2University of Tennessee

11:45am - 12:05pm

Geometric frustration on the trillium lattice in a magnetic metal–organic framework

Johnathan M. Bulled1, Joseph A. M. Paddison2,3, Andrew Wildes4, Elsa Lhotel5, Breogan Pato-Doldan6, L. Claudia Gomez-Aguirre7, Paul J. Saines8, Andrew L. Goodwin1

1Inorganic Chemistry Laboratory, University of Oxford, South Parks Rd., Oxford OX1 3QR, U.K; 2Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, U.S.A.; 3Churchill College, University of Cambridge, Storey’s Way, Cambridge CB3 0DS, U.K.; 4Institut Laue-Langevin, BP156, 71 Avenue des Martyrs, 38000, Grenoble, France; 5Institut Néel, 25 Avenue des Martyrs, 38042 Grenoble, France; 6Department of Chemistry, University of Bergen, P.O. Box 7803, N-5020 Bergen, Norway; 7Department of Fundamental Chemistry and CICA, Faculty of Sciences University of A Coruña, 15071 A Coruña, Spain; 8School of Physical Sciences, University of Kent, Canterbury CT2 7NH, U.K.

12:05pm - 12:25pm

Investigating Kosterlitz-Thouless physics in the triangular lattice antiferromagnet TmMgGaO4

Benjamin A. Frandsen1, Zhiling Dun2, Raju Baral1, Martin Mourigal2

1Brigham Young University, Provo, United States of America; 2Georgia Institute of Technology, Atlanta, United States of America

12:25pm - 12:45pm

Nanoscale distortions and ground state selection in geometrically frustrated magnets

Alexandros Lappas1, Benjamin Frandsen2, Emil Bozin3

1Foundation for Research and Technology - Hellas, 71110 Heraklion, Crete, Greece; 2Brigham Young University, Provo, Utah 84602, USA; 3Brookhaven National Laboratory, Upton, New York 11973, USA

10:20am - 12:45pmMS-46: In-situ and in operando studies of battery materials
Location: Club D
Session Chair: Vanessa Kate Peterson
Session Chair: Claire Villevieille

Invited: Karena Chapman (USA), Sandrine Lyonnard (France)

10:20am - 10:25am

Introduction to session

Vanessa Kate Peterson, Claire Villevieille

10:25am - 10:55am

Dynamic heterogeneity in transition metal oxide cathodes

Karena Chapman

Stony Brook University, Stony Brook, United States of America

10:55am - 11:25am

Operando characterization of battery anodes using mXRD and combined SAXS/WAXS

Sandrine Lyonnard, Samuel Tardif

CEA IRIG, Grenoble, France

11:25am - 11:45am

Insight into the charging-discharging of magnetite electrodes: In-situ XAS study

Chandrani Nayak, Abharana N, S. N. Jha, Dibyendu Bhattacharyya

Bhabha Atomic Research Centre, Mumbai, India

11:45am - 12:05pm

Powerful SAS techniques for operando analysis of battery materials

Eneli Härk1, Ben Kent2, Sebastian Risse1, Rafael Müller1, Matthias Ballauff3, Yan Lu1

1Department for Electrochemical Energy Storage, Helmholtz-Zentrum Berlin, Hahn-Meitner-Platz 1, 14109, Berlin, Germany; 2School of Chemistry, UNSW Sydney NSW 2052, Australia; 3Institut für Chemie und Biochemie Freie Universitaet Berlin Takustrasse 3, 14195 Berlin,Germany

12:05pm - 12:25pm

Redox oscillations in 18650-type lithium-ion cell revealed by in-operando Compton scattering imaging

Kosuke Suzuki1, Shunta Suzuki1, Yuji Otsuka1, Naruki Tsuji2, Kirsi Jalkanen3, Jari Koskinen3, Kazushi Hoshi1, Ari-Pekka Honkanen4, Hasnain Hafiz5, Yoshiharu Sakurai2, Mika Kanninen3, Simo Huotari4, Arun Bansil6, Hiroshi Sakurai1, Bernardo Barbiellini7,6

1Gunma University, Kiryu, Japan; 2Japan Synchrotron Radiation Research Institute, SPring-8, Sayo, Japan; 3Akkurate Oy, Kaarikatu 8b, 20760 Kaarina, Finland; 4University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland; 5Carnegie Mellon University, Pittsburgh, USA; 6Northeastern University, Boston, USA; 7LUT University, FI-53850 Lappeenranta, Finland

12:25pm - 12:45pm

Optimization of in-situ 3D electron diffraction in an electrochemical liquid cell for crystal structure determination of energy materials

Mylene Hendrickx, Joke Hadermann

University of Antwerp, Antwerp, Belgium

10:20am - 12:45pmMS-47a: Nanocrystalline materials I
Location: 223-4
Session Chair: Cinzia Giannini
Session Chair: Jinong Zhu

Invited: Junliang Sun (China), Ulf Olsson (Sweden)

10:20am - 10:25am

Introduction to session

Cinzia Giannini, Jinong Zhu

10:25am - 10:55am

The colloidal structure of a regenerated cellulose fiber

Ulf Olsson1, Marta Gubitosi1, Shirin Asaadi1,2, Herbert Sixta2, Luigi Gentile3, Cinzia Giannini4

1Lund University, Lund, Sweden; 2Aalto University, Finland; 3University of Bari, Bari, Italy; 44Institute of Crystallography, CNR, Bari, Italy

10:55am - 11:25am

Structure determination of nanocrystals

Junliang Sun

Peking University, Beijing, China, People's Republic of

11:25am - 11:45am

Thermal disorder and mechanical anisotropy in nanocrystals

Alberto Leonardi1,2, Matteo Leoni3, Michael Engel2

1ISIS Neutron and Muon Facility, UKRI-Science and Technical Facility Council, Didcot, United Kingdom; 2Institute for Multiscale Simulation, Friedrich-Alexander University Erlangen-Nürnberg; 3Saudi Aramco Research & Development Center

11:45am - 12:05pm

Interplay between size, morphology, microstructure defects and optoelectronic properties of CdSe nanocrystals

Stefan Neumann1, Martin Rudolph1, Christina Menter2,3, Ahmed Salaheldin Mahmoud2,3, Doris Segets4, David Rafaja1

1Institute of Materials Science, TU Bergakademie Freiberg, Germany; 2Institute of Particle Technology (LFG), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Germany; 3Interdisciplinary Center for Functional Particle Systems (FPS), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Germany; 4Process Technology for Electrochemical Functional Materials and Center for Nanointegration Duisburg-Essen (CENIDE), University Duisburg-Essen, Germany

12:05pm - 12:25pm

Spinel ferrite nanoparticles in core shell architecture for heat release

Marco Sanna Angotzi1, Valentina Mameli1, Claudio Cara1, Anna Musinu1, Claudio Sangregorio2, Jana Vejpravova3, Carla Cannas1

1Department of Chemical and Geological Sciences, University of Cagliari, S.S. 554 bivio per Sestu, 09042 Monserrato (CA), Italy; 2Istituto di Chimica dei Composti OrganoMetallici - Consiglio Nazionale delle Ricerche (ICCOM-CNR), Via Madonna del Piano 10, 50019 Sesto Fiorentino (FI), Italy; 3Department of Condensed Matter Physics, Charles University, Ke Karlovu 5, 12116 Prague 2, Czech Republic

12:25pm - 12:45pm

Monodisperse Cesium lead bromide perovskite nanocrystals (NCs) CsPbBr3 with bright and stable green photoluminescence for application light emitters devices.

Nabila Jarmouni1, Francesco Pineider2, Marco Tomaiuolo2, Said Benmokhtar1

1Laboratory of Physical Chemistry of Materials, Department of Chemistry, Faculty of Sciences, University Hassan II of Casablanca, Casablanca, Morocco; 2Department of Chemistry and Industrial Chemistry, University of Pisa, Italy

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

Introduction to session

Joke Hadermann, Junliang Sun

10:25am - 10:55am

X-ray powder diffraction and electron single crystal diffraction – two techniques for structure analysis of nanocrystals

Tatiana Gorelik

University of Ulm, Ulm, Germany

10:55am - 11:25am

In the age of electrons, do we still need powder diffraction?

Stef Smeets

Netherlands eScience Center, Amsterdam, The Netherlands

11:25am - 11:45am

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

11:45am - 12:05pm

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

12:05pm - 12:25pm

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

12:25pm - 12:45pm

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

10:20am - 12:45pmSF-3: Software Fayre 3
Location: 221-2
Session Chair: Martin Lutz
Session Chair: Claudia Millán
10:20am - 11:05am


Horst Puschmann

OlexSys / Durham University, Durham, United Kingdom

11:05am - 11:50am

NoSpherA2: non-spherical form factors in Olex2

Florian Kleemiss

University of Regensburg, Regensburg, Germany

lamaGOET - an interface for quantum crystallography

Lorraine Andrade Malaspina

University of Bern, Bern, Switzerland

12:45pm - 2:45pmLunch 4: Exhibition, posters, lunches
Location: Exhibition and poster area
12:45pm - 2:45pmMeeting ECA2: ECA Council Meeting
Location: Club H
Session Chair: Udo Heinemann
Session Chair: Arie van der Lee

ECA council meeting 2

1:00pm - 2:00pmWorkshop - Journals: Journal Author Workshop. From data to publication
Location: Club A
Session Chair: Andrew Allen
Session Chair: Michele Zema

Panelists: Elspeth Garman (Acta D); Chiara Massera (Acta E); Andrew Allen (Editor-in-Chief)

Managing editors and IUCr staff: Louise Jones (Acta D); Michele Zema (Executive Outreach Officer)

2:45pm - 5:10pmMS-49: Protein design and engineering
Location: Club A
Session Chair: Charlotte Uetrecht
Session Chair: Sheena McGowan

Invited: Elizabeth M.J. Gillam (Australia), Mauri Kostiainen (Finland)

2:45pm - 2:50pm

Introduction to session

Charlotte Uetrecht, Sheena McGowan

2:50pm - 3:20pm

Using Ancestral Sequence Reconstruction to Create Robust, Highly Expressed Proteins for Crystallography

Elizabeth M.J. Gillam1, Raine E.S. Thomson1, Stephlina A. D'Cunha1, Kurt L. Harris1, Gabriel Foley1, Mikael Boden1, Aaron G. Bart2, Emily E. Scott2

1The University of Queensland, Brisbane, Australia; 2University of Michigan, Ann Arbor, MI, Unites States

3:20pm - 3:50pm

Protein cage directed nanoparticle superlattices

Mauri Kostiainen

Aalto University, Espoo, Finland

3:50pm - 4:10pm

The bright-side and the dark-side of computational protein stabilization

Martin Marek1,2, Klara Markova1, Antonin Kunka1,2, Klaudia Chmelova1, Martin Havlasek1, Petra Babkova1,2, Sérgio Marques1,2, Michal Vasina1,2, Joan Iglesias-Planas1, Radka Chaloupkova1,2, David Bednar1,2, Zbynek Prokop1,2, Jiri Damborsky1,2

1Masaryk University, Brno, Czech Republic; 2International Clinical Research Center, St. Anne’s University Hospital Brno, Czech Republic

4:10pm - 4:30pm

Enzyme engineering by random mutagenesis: structural and functional studies of modified plant-type L-asparaginase (EcAIII)

Joanna Loch1, Agnieszka Klonecka1, Kinga Kądziołka1, Piotr Bonarek2, Jakub Barciszewski3, Krzysztof Lewiński1, Mariusz Jaskolski3,4

1Jagiellonian University, Faculty of Chemistry, Krakow, Poland; 2Jagiellonian University, Faculty of Biochemistry, Biophysics and Biotechnology, Krakow, Poland; 3Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; 4Faculty of Chemistry, A. Mickiewicz University, Poznan, Poland

4:30pm - 4:50pm

Computational design of symmetric eight and nine-bladed β-propellers

Bram Mylemans, Arnout RD Voet

KU Leuven, Heverlee, Belgium

4:50pm - 5:10pm

Structural evidence for the bleaching caused by oxygen in rsCherry

Thi Yen Hang Bui1, Benjamien Moeyaert1, Ludovic Pecqueur2, Bindu Srinivasu3, Anastassios Economou3, Marc Fontecave2, Peter Dedecker1, Luc Van Meervelt1

1Biochemistry, Molecular and Structural Biology; Department of Chemistry, KU Leuven, Belgium; 2Chemistry of Biological Processes, Collège de France, Paris, France; 3Laboratory of Molecular Bacteriology, Rega Institute, KU Leuven, Belgium

2:45pm - 5:10pmMS-51: Molecular magnets and metal-organic frameworks including quantum crystallography approaches
Location: Club B
Session Chair: Jozef Kozisek
Session Chair: Verónica Paredes-García

Invited: Ivan Němec (Czech Republic), Lorraine Andrade Malaspina (France)

2:45pm - 2:50pm

Introduction to session

Jozef Kožíšek, Veronica Paredes-Garcia

2:50pm - 3:20pm

Semicoordination in Co(II) Single-Ion Magnets

Ivan Nemec1,2, Ondrej Frantisek Fellner1, Lubomír Havlíček2, Radovan Herchel1

1Palacky University, Olomouc, Czech Republic; 2Ceitec Brno Univeristy of Technology, Czech Republic

3:20pm - 3:50pm

Quantum crystallography of systems with agostic interactions

Lorraine Andrade Malaspina, Simon Grabowsky

University of Bern, Department of Chemistry, Biochemistry and Pharmaceutical Sciences, Switzerland

3:50pm - 4:10pm

Field-dependent magnetic anisotropy in a single-ion magnet measured using polarized neutron powder diffraction

Emil Andreasen Klahn1, Andreas Munch Thiel1, Iurii Kibalin2, Arsen Gukasov2, Jacob Overgaard1

1Dept. of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark; 2Laboratorie Léon Brillouin, CEA-CNRS, CE-Saclay, 91191 Gif-sur-Yvette, France

4:10pm - 4:30pm

Through-space intervalence charge transfer in cobalt based Metal-organic framework: an experimental and theoretical study



4:30pm - 4:50pm

Magnetism of 2D Thiocyanates

Matthew James Cliffe1, Madeleine Geers1,2, Laura Cañadillas Delgado2, Euan Bassey3

1School of Chemistry, University of Nottingham, University Park, United Kingdom; 2Institut Laue Langevin, Grenoble, France; 3Dept. of Chemistry, Lensfield Road, University of Cambridge

4:50pm - 5:10pm

High-Pressure Studies of Single-Molecule Magnets

Andreas Munch Thiel, Marie Steenberg Norre, Jacob Overgaard

Dept. of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark

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

Introduction to session

Carlo Meneghini, Siegbert Schmid

2:50pm - 3:20pm

Structure and charge monitoring of battery materials: long range vs. short range in Prussian Blue Analogous

Marco Giorgetti

University of Bologna, Bologna, Italy

3:20pm - 3:50pm

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

3:50pm - 4:10pm

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

4:10pm - 4:30pm

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.

4:30pm - 4:50pm

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)

4:50pm - 5:10pm

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

2:45pm - 5:10pmMS-53: Function and application of porous crystals
Location: Club C
Session Chair: Karena Chapman
Session Chair: Fernando Uribe-Romo
2:45pm - 2:50pm

Introduction to session

Karena Chapman, Fernando Uribe-Romo

2:50pm - 3:20pm

Densely Packed UV-Visible Light Responsive Photocatalytic Pairs in Hexagonally Arrayed Silicate Nanochannels for Hydrogen Production

Je-Wei Chang1,2, An-Chung Su2, Ying−Huang Lai3, U−Ser Jeng1,2

1National Synchrotron Radiation Research Center (NSRRC), Hsinchu, Taiwan; 2National Tsing Hua University Department of Chemical Engineering; 3Tunghai University Department of Chemistry

3:20pm - 3:50pm

MOFs as hosts to analogues of complex magnetic phases

Emma H Wolpert1, François-Xaiver Coudert2, Andrew L Goodwin3

1Imperial College London, United Kingdom; 2Université Paris Sciences et Lettres, France; 3University of Oxford, Oxford, United Kingdom

3:50pm - 4:15pm

NMR crystallography of 2D and 3D assemblies of functional molecules

Martin Dracinsky, Guillaume Bastien, Carina Santos-Hurtado, Jiri Kaleta

Institute of Organic Chemistry and Biochemistry AS CR, Prague, Czech Republic

4:15pm - 4:40pm

From CO2 to dimethyl ether: mesostructured acidic oxides for methanol dehydration to design bifunctional catalysts

Fausto Secci1, Claudio Cara1, Elisabetta Rombi1, Marco Sanna Angotzi1, Sarah Lai2, Kai Skrodczky3, Nicola Pinna3, Mauro Mureddu2, Carla Cannas1

1University of Cagliari, Monserrato (CA), Italy; 2Sotacarbo SpA, Carbonia (SU), Italy; 3Humboldt University, Berlin, Germany

2:45pm - 5:10pmMS-54: Materials for energy conversion and storage
Location: Terrace 2B
Session Chair: Jean-Marc Joubert
Session Chair: Stefan Adams

Invited: Yaroslav Filinchuk (Belgium), Kent Griffith (USA)

2:45pm - 2:50pm

Introduction to session

Jean-Marc Joubert, Stefan Adams

2:50pm - 3:20pm

Accessing micro- and macroscopic pictures of gas adsorption by in situ powder diffraction

Yaroslav Filinchuk1, Xiao Li1, Iurii Dovgaliuk2, Dmitry Chernyshov3

1UCLouvain, Louvain-la-Neuve, Belgium; 2École normale supérieure, Paris, France; 3SNBL/ESRF, Grenoble, France

3:20pm - 3:50pm

Parallel and serial reduction pathways in complex oxide lithium-ion battery anodes

Kent J. Griffith, Kenneth R. Poeppelmeier

Northwestern University, Evanston, United States of America

3:50pm - 4:10pm

Metal hydroborates as solid-state electrolytes

Radovan Cerny

University of Geneva, Geneva, Switzerland

4:10pm - 4:30pm

Atomistic modelling as a complementary tool for diffraction studies

Max Avdeev

Australian Nuclear Science and Technology Organisation, Lucas Heights, Australia

4:30pm - 4:50pm

Degradation mechanisms and thermal stability of of vacancy-free Na2Fe[Fe(CN)6]: The impact of water and guest cations

Dickson Ojwang, Hanna Bostroem, William Robert Brant

Uppsala University, Uppsala, Sweden

4:50pm - 5:10pm

Structure-properties correlations unlocked through exquisitely sensitive powder diffraction

Peter Khalifah1,2

1Stony Brook University; 2Brookhaven National Laboratory

2:45pm - 5:10pmMS-55(47b): Nanocrystalline materials II
Location: 223-4
Session Chair: Cinzia Giannini
Session Chair: Jinong Zhu
2:45pm - 2:50pm

Introduction to session

Cinzia Giannini, Jinong Zhu

2:50pm - 3:20pm

Picometer-level core-shell structure in Pd nanocrystals revealed by total scattering

Kenichi Kato1,2, Kazuya Shigeta3, Ryota Sato4, Miho Yamauchi5, Toshiharu Teranishi4

1RIKEN SPring-8 Center, Hyogo 679-5148, Japan; 2JST, PRESTO, Saitama 332-0012, Japan; 3Nippon Gijutsu Center Co. Ltd, Hyogo 679-5148, Japan; 4Institute for Chemical Research, Kyoto University, Kyoto 611-0011, Japan; 5International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka 819-0395, Japan

3:20pm - 3:40pm

The journey from disorder to order: transformation of ferrite magnets investigated in situ by combined Bragg & total scattering analysis

Priyank Shyam, Harikrishnan Vijayan, Mogens Christensen

Aarhus University, Aarhus C, Denmark

3:40pm - 4:00pm

Millisecond structural dynamics during the piezoelectric cycle of silk fibroin by synchrotron X-ray scattering & comparison with DFT calculation

Christopher Garvey1,2, Stephen Mudie3, Denis Music4, Pär Olsson4,5, Vitor Sencadas6

1Lund Institute for Advanced Neutron and X-ray Science, Lund 20503, Sweden; 2Heinz Maier-Leibnitz Zentrum (MLZ), Lichtenbergstrasse 1 85747, Garching, Germany; 3Australian Synchrotron, ANSTO, 800 Blackburn Rd, Clayton, 3168, Australia; 4Department of Materials Science and Applied Mathematics, Malmö University, SE-205 06 Malmö, Sweden; 5Division of Mechanics, Lund University, Box 118, 221 00 Lund, Sweden; 6School of Mechanical, Materials, Mechatronic and Biomedical Engineering, University of Wollongong, Wollongong, NSW, 2522, Australia

4:00pm - 4:20pm

A high-throughput method for combinatorial screening of metal nanoparticles using x-ray pair distribution function analysis

Songsheng Tao1, Samira Shiri2, Dan Kurtz2, Nate James Cira2, Bryan Hunter2, Simon J. L. Billinge1,3

1Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY, USA; 2Rowland Institute, Harvard University, Cambridge, MA, USA; 3Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY, USA

4:20pm - 4:40pm

Controlling crystallization pathways and kinetics in multiferroic Bi2Fe4O9

Andrea Kirsch1, Niels Lefeld2, Mathias Gogolin2, Soham Banerjee3, Kirsten M. Ø. Jensen1

1University of Copenhagen, Department of Chemistry, Universitetsparken 5, DK-2100 Copenhagen, Denmark; 2Universität Bremen, Institut für Anorganische Chemie und Kristallographie, Leobener Straße 7 /NW2, D-28359 Bremen, Germany; 3PETRA III, Deutsches Elektronen-Synchrotron (DESY), Notkestrasse 85, 22607, Hamburg, Germany

4:40pm - 5:10pm

Atomic pair distribution function analysis of goethite and/or hydroxyapatite functionalized cyclodextrin nanosponges

Songsheng Tao1, Che Randy Nangah2,3, Ketcha Joseph Mbadcam2, Josepha Foba Tendo4, Simon J. L. Billinge1,5

1Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027; 2Department of Inorganic Chemistry, University of Yaounde I, P.O. Box 812 Yaounde, Cameroon; 3Local Materials Promotion Authority (MIPROMALO), MINRESI, P.O Box 2396 Yaounde, Cameroon,; 4Department of Chemistry, University of Buea, P.O. Box 63 Buea, Cameroon; 5Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973

2:45pm - 5:10pmMS-56: Analysis of the fine structure in electron diffraction data
Location: Club H
Session Chair: Tatiana Gorelik
Session Chair: Xiaodong Zou

Invited: Paul Voyles (USA), Cheuk-Wai Tai (Sweden)

2:45pm - 2:50pm

Introduction to session

Tatiana Gorelik, Xiadong Zhu

2:50pm - 3:20pm

Approximate Rotational Symmetries in Electron Nanodiffraction from Amorphous Materials

Shuoyuan Huang, Carter Frances, Paul Voyles

University of Wisconsin-Madison, Madison, United States of America

3:20pm - 3:50pm

Local structure analysis by pair distribution function obtained from a TEM

Cheuk-Wai Tai

Stockholm University, Stockholm, Sweden

3:50pm - 4:10pm

Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li1.2Ni0.13Mn0.54Co0.13O2

Romy Poppe1, Daphne Vandemeulebroucke1, Reinhard B. Neder2, Joke Hadermann1

1University of Antwerp, Department of Physics, Electron Microscopy for Materials Science (EMAT), Groenenborgerlaan 171, B-2020 Antwerp, Belgium; 2Friedrich-Alexander-Universität Erlangen-Nürnberg, Department of Physics, Institute of Condensed Matter Physics, Schloßplatz 4, 91054 Erlangen, Germany

4:10pm - 4:30pm

High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework

Meng Ge, Zhehao Huang, Xiaodong Zou

Stockholm University, Stockholm, Sweden

4:30pm - 4:50pm

Scanning Nano-Structure Electron Microscopy - Hidden Potential for Evolving Systems

Yevgeny Rakita1,2, James L. Hart2, Partha Pratim Das3, Stavros Nicolopoulos3, Sina Shahrezaei4, Suveen Nigel Mathaudhu4, Mitra L. Taheri2, Simon J. L. Billinge1,5

1Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY, USA; 2Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, MD, USA; 3NanoMEGAS SPRL, Belgium; 4Department of Materials Science and Engineering, University of California Riverside, Riverside, CA, USA; 5Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY, USA

4:50pm - 5:10pm

Information theory based plane symmetry classifications: revealing pseudo-symmetries in the presence of noise

Peter Moeck

Portland State University, PORTLAND, Oregon, USA

2:45pm - 5:10pmSMS-4: Using crystallography for education during the pandemic
Location: Club D
Session Chair: Oluwatoyin Asojo

Invited: Karsten Theis (USA)

2:45pm - 2:50pm

Introduction to session

Oluwatoyin Asojo

2:50pm - 3:20pm

Adaptable virtual X-Ray laboratories for online teaching, learning, and authentic practice

Yakov Cherner1, Oluwatoyin Asojo2, Phillip Cherner3, Yi He4, Hamid Garmestani5

1ATeL - Advanced Tools for e-Learning, Swampscott, United States of America; 2Hampton University, Hampton, VA, United States of America; 3Microsoft Corporation, Redmond, WA, United States of America; 4City University of New York, NYC, NY, United States of America; 5Georgia Institute of Technology, Atlanta, GA, United States of America

3:20pm - 3:50pm

Learning in 3D with Pymol and Proteopedia during a pandemic: enzyme catalysis and conformational change

Karsten W Theis, Roderico Acevedo

Westfield State University, Westfield, United States of America

3:50pm - 4:10pm

Teaching crystallography and X-ray diffraction online with MS Teams - experience

Radomír Kužel

Charles University, Faculty of Mathematics and Physics, Czech Republic

4:10pm - 4:30pm

Using Zoom Webinar to Teach Advanced Topics in Crystallography

Joseph D. Ferrara1, Simon Bates1, Amanda Cochran1, Mark Del Campo1, Christian R. Göb2, Florian Kleemiß3, Pierre Le Maguerès1, Jeff Lengyel4, Mathias Meyer5, Horst Puschmann6, Keisuke Saito1, Christian Schürmann2, Alexandra Stanley2, Paul N. Swepston1, Fraser White2, Jakub Wojciechowski2

1Rigaku Americas Corp., The Woodlands, TX, USA; 2Rigaku Europe SE, Frankfurt, Germany; 3University of Regensburg, Regensburg, Germany; 4Cambridge Crystallographic Data Centre Inc, Boston, MA, USA; 5Rigaku Polska Sp. z o. o., Wrocław, Poland; 6OlexSys Ltd, Durham , United Kingdom

4:30pm - 4:50pm

COVID-proofing Biochemistry and engaging diverse students with Crystallography Research

Oluwatoyin Asojo

Hampton University, Hampton, United States of America

4:50pm - 5:10pm

Integrating a discovery based remote/hybrid crystallography lab module into an undergraduate teaching laboratory during the pandemic

Joe Tanski

Vassar College, Poughkeepsie, New York, United States of America

2:55pm - 5:55pmSF-4: Software Fayre 4
Location: 221-2
Session Chair: Martin Lutz
2:55pm - 3:40pm

Open slot

Martin Lutz

Utrecht University, Utrecht, Netherlands, The

3:40pm - 4:25pm

Atomic pair distribution function (PDF) in the cloud

Simon Billinge

Columbia University + Brookhaven Lab, New York, United States of America

4:25pm - 5:10pm

Advanced modeling of nanostructure from Atomic Pair Distribution Functions (PDFs) using DiffpyCMI on Windows 10

Simon Billinge

Columbia University + Brookhaven Lab, New York, United States of America

5:10pm - 5:55pm

Crystallography online by the Bilbao Crystallographic Server

Gemma de la Flor Martin1, Mois I. Aroyo2

1Karlsruhe Institute of Technology, Karlsruhe, Germany; 2University of the Basque Country, Spain

5:10pm - 6:10pmAfternoon break 4: Poster session B2, exhibition, coffee/tea
Location: Exhibition and poster area
5:10pm - 6:10pmPoster - 23 Protein design: Protein design and engineering
Session Chair: Sheena McGowan
Session Chair: Charlotte Uetrecht



Poster session abstracts

Radomír Kužel

Engineering of protein nanocages for superlatttice formation and nanoparticle encapsulation

Tobias Beck

University of Hamburg, Hamburg, Germany

Structural characterization of the lid of lipase 2 of Pseudomonas alcaligenes

Elena Lizbeth Garcia-Villegas1, Enrique Rudiño-Piñera2, Liliana Pardo2

1Centro de Investigación en Dinámica Molecular, UAEM, Cuernavaca, Morelos, Mexico; 2Instituto de Biotecnología, UNAM, Cuernavaca, Morelos, Mexico

Structural and functional studies of key enzyme (LpxC (UDP-3-O-acyl-N-acetylglucosamine deacetylase) from salmonella typhi involved in Gram-negative bacterial lipid A biosynthesis

Sudhir Kumar Pal

vellore institute of technology, Vellore, India

Crystallographic and biophysical studies of interactions of new β-lactoglobulin variants with tricyclic drugs

Paulina Wróbel1, Joanna Loch1, Piotr Bonarek2, Krzysztof Lewiński1

1Jagiellonian University, Faculty of Chemistry, Department of Crystal Chemistry and Crystal Physics, Gronostajowa 2, 30-387 Krakow, Poland; 2Jagiellonian University, Faculty of Biochemistry, Biophysics and Biotechnology, Department of Physical Biochemistry, Gronostajowa 7, 30-387 Krakow, Poland

SAKe: Computationally Designed Modular Protein Building Blocks for Macromolecular Assemblies

Staf M. L. Wouters1, David E. Clarke1,2, Hiroki Noguchi1, Steven De Feyter2, Arnout R. D. Voet1

1Laboratory of Biomolecular Modeling and Design, Department of Chemistry, KU Leuven, Celestijnenlaan 200G, 3001 Heverlee, Belgium; 2Division of Molecular Imaging and Photonics, Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Heverlee, Belgium

5:10pm - 6:10pmPoster - 24 Crystallization: Crystallization
Session Chair: Duane Choquesillo-Lazarte



Poster session abstracts

Radomír Kužel

A novel sample delivery system based on circular motion for serial crystallography

Feng-Zhu Zhao, Xiao-Qian Jin, Liang-Liang Chen, Da-Chuan Yin

Northwestern Polytechnical University, Xi'an, China, People's Republic of

Dynamic theory of protein crystallization

Jindřich Hašek

Czech Academy of Sciences, Institute of Biotechnology, Průmyslová 595, Vestec,252 50, Czech Republic

Nucleation and growth of a single suspended protein crystal by merging phase separated droplets

Da-Chuan Yin, Zi-Qing Wu, Yong-Ming Liu

Northwestern Polytechnical University, Xi'an , China, People's Republic of

Preparation of hemoglobin crystals of desired size

Xiaoqian Jin, Fengzhu Zhao, Renbin Zhou, Dachuan Yin

Northwestern Polytechnical University, Xi'an, China, People's Republic of

Batch crystallisation methods for serial crystallography experiments

John H. Beale, May E. Sharpe

Paul Scherrer Institut, Villigen-PSI, Switzerland

Exploring Structural Implications of diphosphinamine ligands in Medicine and Catalysis

Dumisani Kama1, Alice Brink1, Roger Alberto2, Andreas Roodt1

1University of the Free State; 2University of Zürich

Combining RMC and PDF methods to characterize amorphous drug

Vinicius Danilo Nonato Bezzon1, João Cardoso de Lima2, Fabio Furlan Ferreira1

1Federal University of ABC, Santo André - SP, Brazil; 2Federal University of Santa Catarina, Florianópolis - SC, Brazil

Halogenated rhodium(I) complexes as model catalysts for methanol carbonylation.

Lerato Bosman, Alice Brink, Dumisani Kama

University of the Free State, Bloemfontein, South Africa

Reactivity, bonding and structural elucidation of pendant methyl-pyridinato β-diketiminate ligand moiety

Sanjukta Pahar, Sakya S. Sen


5:10pm - 6:10pmPoster - 25 Electron: Electron crystallography
Session Chair: Petr Brazda



Poster session abstracts

Radomír Kužel

Dynamical refinement of beam sensitive crystals: going below a total dose of 0.1 e-/Ų

Holger Klein, Emre Yörük, Stéphanie Kodjikian

Institut Néel, Grenoble, France

An electron diffractometer : A novel device for electron crystallography experiments

Gunther Steinfeld, Arianna E. Lanza, Eric Hovestreydt, Gustavo Santiso-Quinones

ELDICO Scientific AG, 5234 Villigen, Switzerland

Synergy ED: A new electron diffractometer for microED

Fraser White1, Akihito Yamano1, Sho Ito1, Takashi Matsumoto1, Hiroyasu Sato1, Joseph Ferrara2, Mathias Meyer3, Michał Jasnowski3, Eiji Okunishi4, Yoshitaka Aoyama4

1Rigaku Corporation, Haijima, Tokyo, Japan; 2Rigaku Americas Corporation, The Woodlands, Texas, USA; 3Rigaku Polska, Wrocław, Poland; 4JEOL Ltd., Akishima, Tokyo, Japan

The ´Why´ and ´How´ of a Dedicated Electron Diffractometer

Eric Hovestreydt, Arianna Lanza, Gunther Steinfeld, Gustavo Santiso-Quinones

ELDICO Scientific AG, 5234 Villigen, Switzerland

Ab initio structure determination of two new titanium phosphates synthesized via molten salt synthesis.

Hilke Petersen1, Niklas Stegmann1, Michael Fischer2,3, Bodo Zibrowius1, Wolfgang Schmidt1, Martin Etter4, Claudia Weidenthaler1

1Max-Planck-Institut für Kohlenforschung, Heterogeneous Catalysis, Kaiser-Wilhelm-Platz 1 45470 Mülheim, Germany; 2Crystallography/Geosciences, University of Bremen, Klagenfurter Straße 28359 Bremen, Germany; 3MAPEX Center for Materials and Processes, University of Bremen, 28334 Bremen, Germany; 4Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85 22607 Hamburg, Germany

Effect of nano-SiC doping on the structure and superconducting properties of Mg (B1-xCx) 2

Mauro Melone1,2, Cesar Sobrero3, Horacio Troiani2,4, María Teresa Malachevsky2,4, Adriana Serquis1,4

1Instituto de Nanociencia y Nanotecnología, CNEA-CONICET, Av. Bustillo 9500 Bariloche, Argentina; 2Instituto Balseiro, Universidad Nacional de Cuyo, Av. Bustillo 9500 Bariloche, Argentina; 3Institut für Werkstofftechnik, Universität Kassel, 34125 Kassel, Germany; 4Comisión Nacional de Energía Atómica, Av. Bustillo 9500 Bariloche, Argentina

Investigating structure transformations of LaxSr2-xMnO4-δ using in situ 3D electron diffraction in a gas environment

Daphne Vandemeulebroucke, Maria Batuk, Joke Hadermann

1EMAT, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium

Investigating nanoparticle surface energetics using 4D-STEM

Bryan David Esser1,2, Alison M Funston3, Joanne Etheridge1,2

1Monash Centre for Electron Microscopy, Monash University, VIC, 3800, Australia; 2Department of Materials Engineering, Monash University, VIC, 3800, Australia; 3School of Chemistry, Monash University, VIC, 3800, Australia

Simulation of electron diffraction patterns of organic crystals under continuous rotation

Tarik Ronan Drevon

STFC, London, United Kingdom

The perks of a Zeiss Libra 120 plus TEM - First steps towards electron diffraction

Christoph Grininger1, Gerhard Hofer2, Hongyi Xu2, Xiaodong Zou2, Tea Pavkov-Keller1

1University of Graz, Graz, Austria; 2Stockholm University, Stockholm, Sweden

Machine Learning Calculation of Large Angle Convergent Beam Electron Diffraction Patterns

Richard Beanland

University of Warwick, Coventry, United Kingdom

Refinement on electron diffraction data in MoPro: A quest for improved structure model

Kunal Kumar Jha1, Barbara Gruza1, Michał Chodkiewicz1, Christian Jelsch2, Paulina Dominiak1

1University of Warsaw, Warsaw, Poland; 2Université; de Lorraine, CNRS, CRM2, Nancy, France

5:10pm - 6:10pmPoster - 26 Spectroscopy: Combining X-Ray Diffraction and Spectroscopy to Characterise Materials
Session Chair: Carlo Meneghini
Session Chair: Siegbert Schmid

Poster session abstracts

Radomír Kužel

Structure of ferroelectric low temperature phase of yttrium manganate YMn2O5 revisited

Tina Weigel1, Carsten Richter2, Melanie Nentwich3, Matthias Zschornak1, Dirk C. Meyer1

1TU Bergakademie Freiberg, Freiberg, Germany; 2Leibniz-Institut für Kristallzüchtung, Berlin, Germany; 3DESY Photon Science, Deutsches Elektronensynchrotron, Hamburg, Germany

Exploiting the complementarity between X-ray scattering and absorption techniques to investigate breast cancer metastasis

Andre L. C. Conceição1, Sylvio Haas2, Volkmar Müller5, Eike Burandt3, Malte Mohme4

1DESY, Hamburg, Germany; 2DESY, Hamburg, Germany; 3Universitätsklinikum Hamburg-Eppendorf, Martinistraße 52, D-20246 Hamburg, Germany; 4Universitätsklinikum Hamburg-Eppendorf, Martinistraße 52, D-20246 Hamburg, Germany; 5Universitätsklinikum Hamburg-Eppendorf, Martinistraße 52, D-20246 Hamburg, Germany

Refractory materials structural and surface changes by sulfuric acid treatment

Enida Nushi1, Lorenci Gjurgjaj2, Altin Mele1,2

1Ivodent Academy, Tirane, Albania; 2Faculty of Natural Sciences, University of Tirana

Ferroelectricity driven by ‘A’ and ‘B’ site off-centered displacements in cubic phase with Pm-3m space group


1Indian Institute of Technology (BHU), Varanasi, India; 2Raja Ramanna Centre for Advanced Technology, Indore, India

Synthesis and structural resolution by X-ray diffraction of polycrystalline samples of (E)-N-benzylidene-4-haloanilines

Laura Díaz1,2,3, Angy Katherin Soto Navarro1,2,3, José Antonio Henao1,2, Robert Toro1,2, Juan Manuel Urbina González1,3

1Universidad Industrial de Santander, Bucaramanga, Colombia; 2Grupo de Investigación en Química Estructural (GIQUE), UIS Guatiguará, Km 2 vía Refugio, 681011, Piedecuesta, Colombia; 3Laboratorio de Química Orgánica y Biomolecular (LQOBio), Escuela de Química, Universidad Industrial de Santander

Vibrational spectroscopy as a confirmation method for structural analysis

A. S. Abdel-Rahman1, S. Kamal Abdel-Aal1, Gyula Faigel2, Katalin Kamaras2, Bortel Gábor2, Arron Pekker2

1Physics department, Faculty of Science, Cairo University, Egypt; 2Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungary

5:10pm - 6:10pmPoster - 27 Magnetism: Magnetic structures, magnetic materials



Poster session abstracts

Radomír Kužel


Rasmus Degn

Aarhus University, Aarhus, Denmark

The magnetic materials beamlines at Diamond Light Source

Dan Porter

Diamond Light Source Ltd, Didcot, United Kingdom

Symmetry breaking and Optical property of high-temperature superconductor Bi2Sr2CaCu2O8+δ

Kun Zhang1, Masataka Matsumoto2, Kenta Nakagawa3,4, Azusa Matsuda1, Genki Shiro5, Toru Asahi1,6,7

1Department of Advanced Science and Engineering, Waseda University, Tokyo, Japan; 2Department of Mathematics, Shanghai University, Shanghai, China; 3Kanagawa Institute of Industrial Science and Technology (KISTEC), Ebina, Japan; 4Department of Applied Physics and Physico-Informatics, Keio University, Yokohama, Japan; 5Department of Biophysics, Kyoto University, Kyoto, Japan; 6Waseda Research Institute for Science and Engineering, Waseda University, Tokyo, Japan; 7Global Consolidated Research Institute for Science Wisdom, Waseda University, Tokyo, Japan

Magnetic Structures of RNiSi3 (R = Gd, Tb and Ho)

Rodolfo Tartaglia1, Fabiana Rodrigues Arantes2, Carlos William Galdino1, Danilo Rigitano1, Ulisses Ferreira Kaneko3, Marcos de Abreu Avila2, Eduardo Granado1

1quot;Gleb Wataghin" Institute of Physics, Campinas, Brazil; 2CCNH, Universidade Federal do ABC (UFABC); 3Brazilian Synchrotron Light Laboratory (LNLS), Brazilian Center for Research in Energy and Materials (CNPEM)

Non-collinear magnetic order coupled with magnetic glassy behaviour and enhancement of magnetocaloric effect under high pressure

SRIKANTA GOSWAMI1, Babu P D1, Rajeev Rawat2

1UGC-DAE Consortium for Scientific Research, Mumbai Centre, BARC Campus, Mumbai 400085, INDIA; 2UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore- 452001, INDIA

Magnetic properties and magnetic structure of the quasi one-dimensional antiferromagnet Cu2(MoO4)(SeO3)

Pharit Piyawongwatthana1, Kazuhiro Nawa1, Stuart A Calder2, Daisuke Okuyama1, Taku J Sato1

1IMRAM, Tohoku University, Sendai, Japan; 2Neutron Scattering Division, Oak Ridge National Laboratory, USA

Hyperfine interactions of 57Fe nuclei in a weak ferromagnet FeBO3

Nikita Snegirev1, Sergey Starchikov1, Igor Lyubutin1, Ekaterina Smirnova1, Mikhail Chuev2, Sergey Yagupov3, Mark Strugatsky3, Olga Alekseeva1

1Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of Russian Academy of Sciences, Moscow, Russian Federation; 2Valiev Institute of Physics and Technology RAS, Moscow, Russia; 3Physics and Technology Institute, V.I. Vernadsky Crimean Federal University, Simferopol, Russia

Synthesis and characterization of mullite-type NdMnTiO5: structural, spectroscopic, thermogravimetric and magnetic properties analyses

Kowsik Ghosh1, M. Mangir Murshed1,3, Debabrata Nayak1, Thomas Frederichs2, Thorsten M. Gesing1,3

1University of Bremen, Institute of Inorganic Chemistry and Crystallography, Leobener Straße 7, D-28359 Bremen, Germany; 2University of Bremen, Faculty of Geosciences, D-28359 Bremen, Germany; 3MAPEX Center for Materials and Processes, Bibliothekstraße 1, Universität Bremen, D-28359 Bremen, Germany

Rare-earth dodecaborides: still cubic or not?

Olga N. Khrykina1, Alexander P. Dudka1, Nadezhda B. Bolotina1, Natalya Yu. Shitsevalova2, Nikolay E. Sluchanko3

1FSRC “Crystallography and Photonics” RAS, Moscow, Russian Federation; 2Institute for Problems of Materials Science, NASU, Kyiv, Ukraine; 3Prokhorov General Physics Institute, RAS, Moscow, Russian Federation

Frustrated magnets with chemically tailorable interactions

Alasdair J. Bradford1,2, Wenjiao Yao1, Ivan de Silva3, Mark Telling3, Tatiana Guidi3, Manh Duc Li3, Stephen L. Lee2, Philip Lightfoot1

1School of Chemistry, University of St Andrews, St Andrews, United Kingdom; 2School of Physics and Astronomy, University of St Andrews, St Andrews, United Kingdom; 3ISIS Neutron and Muon Source, STFC RAL, Didcot, UK

One-dimensional coordination polymers based on cobalt(II) and nickel(II)

Ana Karina Seguin1,2, Carlos Cruz1,2, Diego Venegas-Yazigi2,3, Verónica Paredes-García1,2

1Andres Bello, Departamento de Ciencias Químicas, Santiago, Chile; 2Centro para el Desarrollo de la Nanociencia y Nanotecnología, CEDENNA, Santiago, Chile; 3Departamento de Ciencia de los Materiales, Universidad de Santiago de Chile, Santiago, Chile

Structural and magnetic investigations of post-perovskite thiocyanate frameworks

Madeleine Geers1,2, Laura Cañadillas Delgado2, Oscar Fabelo2, Matthew Cliffe1

1School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK; 2Institut Laue-Langevin, 71 Avenue des Martyrs, CS 20156, 38042 Grenoble Cedex 9, FRANCE

Magnetic aspects and assemblies of solvent-mediated layered manganese dicarboxylate based coordination polymers

Bharti Singh1, Madhulika Mazumdar2, Balendra .1, Sundaresan Athinarayanan2, Swapan Kumar Pati2, Arunachalam Ramanan*1

1Indian Institute of Technology Delhi, Delhi, India; 2Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru, India

Crystal structure and magnetism in Nd1-xSrxFeO3 (0.1≦x≦0.9)

Charles Herve Marie Hervoches1, Hiroshi Nakatsugawa2

1Nuclear Physics Institute, v.v.i., CAS, Řež, Czech Republic; 2Yokohama National University, Japan

Intermetallic compounds containing f-elements: synthesis of some of the compounds from the system R2TGe6 (R=Dy, Er; T=Ni, Cu, Pd)

Cinthia Antunes Corrêa1,2, Markéta Jarošová1, António Pereira Gonçalves3, Margarida Sousa Henriques1

1Academy of Sciences of the Czech Republic, Prague, Czech Republic; 2Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic; 3Instituto Superior Técnico, Universidade de Lisboa, Portugal

5:10pm - 6:10pmPoster - 28 Porous: Porous materials
Session Chair: Karena Chapman
Session Chair: Fernando Uribe-Romo



Poster session abstracts

Radomír Kužel

Low-dose imaging of metal-organic frameworks and study of their electron-beam stability

Asma Mansouri1, Georges Mouchaham1, Gilles Patriarche2, Christian Serre1

1Institut des matériaux poreux de Paris, Ecole normale supérieure, ESPCI, CNRS, PSL University, Paris, France; 2Center for Nanoscience and Nanotechnology, C2N UMR 9001, CNRS, Université Paris Sud, Université Paris Saclay, Palaiseau, France

Biophysical and preliminary crystallographic studies of Lectin from Entada rheedii seeds

Sanjay Naik

Vellore Institute of Technology (VIT), Vellore, India

Ternary coordination compounds of copper with amino acids and 1,10-phenanthroline –structural insight and biological activity

Biserka Prugovečki, Darko Vušak, Katarina Ležaić, Mia Jurković

Faculty of Science, University of Zagreb, Zagreb, Croatia

Use of alkylarsonium cations as probe molecules for the study of zeolites

J. L. Jorda1, S. Saez-Ferre1, Ch. W. Lopes1,2, J. Simancas1, A. Vidal-Moya1, T, Blasco1, G. Agostini3, G. Minguez-Espallargas4, F. Rey1, P. Oña-Burgos1

1Instituto de Tecnología Química (UPV-CSIC) Universitat Politècnica de València-Consejo Superior de Investigaciones Científicas, Valencia, SPAIN; 2LRC, Institute of Chemistry, Universidade Federal do Rio Grande do Sul, Porto Alegre, BRAZIL; 3ALBA Synchrotron Light Facility, Cerdanyola del Vallés, Barcelona, SPAIN; 4Instituto de Ciencia Molecular (ICMol), Universitat de València, Paterna, SPAIN

Adsorption of perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS) emerging contaminants on Y and silver-Y exchanged zeolites using thermal analysis and X-ray diffraction facilities.

Maura Mancinelli, Francesco Colombo, Matteo Ardit, Annalisa Martucci

Department of Physics and Earth Sciences, University of Ferrara, Via Saragat 1, I-44121, Ferrara, Italy

Application of the Crystalline Sponge Method for Structure Determination of Persistent Organic Pollutants of Agrochemical Degradation Products

Takashi Kikuchi1, Kazuhiro Takagi2, Futa Sakakibara3, Takashi Sato1

1Rigaku Corporation, Tokyo, Japan; 2National Agriculture and Food Research Organization, Ibaraki, Japan; 33Sigma-Aldrich Japan, Tokyo, Japan

Breathing Mixed-ligand MOFs – solvent exchange and sorption studies

Nabanita Chatterjee, Nolwazi Gcwensa, Clive Lloyd Oliver

University of Cape Town, Rondebosch, South Africa

5:10pm - 6:10pmPoster - 29 Solid state: Solid state reactions and dynamics
Session Chair: Javier Marti-Rujas
Session Chair: Franziska Emmerling



Poster session abstracts

Radomír Kužel

In-situ time-resolved X-ray diffraction studies of crystalline materials under static mechanical load

Valentin Akkuratov1,2, Eliovich Yan1,2, Targonskiy Anton1,2, Pisarevsky Yuri1,2, Blagov Alexander1,2, Kovalchuk Michail1,2

1National Research Center «Kurchatov Institute»; 2Federal Scientific Reearch Centre "Crystallography and photonics" RAS

Synthesis and crystal growth of Rh(IV) oxides with double perovskite structure

Holub Tamara

IFW Dresden, Dresden, Germany

Single crystal to single crystal transformations in Co(II) dynamic framework

Christelle Noelle Dzesse Tekouo1,2,3, Emmanuel Ngwang Nfor2, Susan Ann Bourne3

1Department of Mineral Engineering, School of Chemical Engineering and Mineral Industries, Ngaoundere, University of Ngaoundere; 2Department of Chemistry, University of Buea, Buea, Cameroon; 3Department of Chemistry Centre for Supramolecular Chemistry ResearchUniversity of Cape Town Rondebosch South Africa 7701

Structure and Reactivity of Rhodium(I) Carbonyl complexes as Model Nano-Wired Assemblies and Catalyst

Pennie Petrus Mokolokolo, Marietjie Schutte-Smith, Alice Brink, Andreas Roodt

University of the Free State, Bloemfontein, South Africa

Synthesis, crystal structure and catalytic oxidation studies of a new acid pyrophosphate metallate

Najlaa HAMDI, Mohamed AKOUIBAA, Rim Ben ali cherif, Brahim EL BALI, Mohammed LACHKAR

Faculty of Sciences, FES, Morocco

Thin layer formation in TeO2 single crystals due to migration of charge carriers

Anton Kulikov1,2, Alexander Blagov1,2, Nikita Marchenkov1,2, Alexander Ilin3, Yury Pisarevsky1,2, Mikhail Kovalchuk1,2

1National Research Center “Kurchatov Institute”, pl. akademika Kurchatova 1, Moscow, Russian Federation; 2Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” Russian Academy of Sciences, Leninsky prospekt 59, Moscow, Russian Federation; 3Physics Department, Lomonosov Moscow State University, Leninskie Gory 1-2, Moscow, Russian Federation

Photothermal high-speed crystal actuation and the simulation

Shodai Hasebe1, Yuki Hagiwara1, Jun Komiya1, Meguya Ryu2, Hiroki Fujisawa3, Junko Morikawa3, Tetsuro Katayama4, Daiki Yamanaka4, Akihiro Furube4, Hiroyasu Sato5, Toru Asahi1,6, Hideko Koshima6

1Graduate School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan; 2Research Institute for Material and Chemical Measurement, National Metrology Institute of Japan (AIST), Tsukuba Central 3, 1-1-1 Umezono, Tsukuba 305-8563, Japan; 3School of Materials and Chemical Technology, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152-8550, Japan; 4Department of Optical Science, Tokushima University, 2-1 Minamisanjyojima-cho, Tokushima-shi 770-8506, Japan; 5Rigaku Corporation, 3-9-12 Matasubara-cho, Akishima-shi, Tokyo 196-8666, Japan; 6Research Organization for Nano and Life Innovation, Waseda University, 513 Wasedatsurumaki-cho, Shinjuku-ku, Tokyo 162-0041, Japan

5:10pm - 6:10pmPoster - 30 Nano: Nanomaterials
Session Chair: Cinzia Giannini
Session Chair: Jinong Zhu



Poster session abstracts

Radomír Kužel

Sc doped TiO2 nanocrystals with core-shell morphology

Snejana Bakardjieva1, Victor Zenou2,3

1Institute of Inorganic Chemistry AS CR, Rez, Czech Republic; 2Nuclear Research Center – Negev, P.O. Box 9001, 84190 Beer-Sheva, Israel; 3Department of Materials Engineering, Ben-Gurion University of the Negev, Beer-Sheva, Israel

Combined structural and electrical characterization of zirconia-based thin films for energy applications

Y. Mansilla1, M. Arce1,2, C. E. Jiménez2, J. Basbus1, D. M. Többens2, A. Serquis1

1INN-CNEA-CONICET, Av. Bustillo 9500, S. C. de Bariloche, Río Negro, 8400, Argentina; 2Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Str.15, 12489, Berlin, Germany.

Understanding the gas sensing mechanism in vanadium doped tin oxides using X-ray diffraction and X-ray photoelectron spectroscopy

Nirman Chakraborty, Ambarish Sanyal, Sagnik Das, Debdulal Saha, Samar Kumar Medda, Swastik Mondal

CSIR Central Glass and Ceramic Research Institute, KOLKATA, India

Grafen/CNT doped polymer based nano composites: RF Shielding properties of the nano composite coated fabric materials.

Mustafa Zafer Belirgen1, Gözde Bayazit Sekitmen1, Semra İde2

1Department of Nanotechnology and Nanomedicine,Hacettepe University, Beytepe, Ankara 06800, Turkey; 2Department of Physics Engineering,Hacettepe University, Beytepe, Ankara 06800, Turkey

Preparation and Characterization of Pd modified TiO2 nanofiber catalyst for carbon–carbon coupling Heck reaction

Dickson Andala1, Leah Nyangasi2, Charles Onindo2

1Multimedia University of Kenya, Nairobi, Kenya; 2Kenyatta University, Kenya

Impact of Co2+ substitution on microstructural evolution and magnetic properties of zinc ferrite nanoparticles synthesized by precipitation and hydrothermal-joint method

Mohammed S. M. Abdelbaky1, Ahmed M. Abu-Dief1,2, Santiago García-Granda1

1Departments of Physical and Analytical Chemistry, and Organic and Inorganic Chemistry University of Oviedo-CINN, 33006 Oviedo; 2Chemistry Department, Faculty of Science, Sohag University,82524 Sohag, Egypt

High-purity crystalline silicon gels

Samantha L. Flores-Lopez2, Lucia dos Santos-Gomez1, Natalia Rey-Raap1, Santiago Garcia-Granda1, Ana Arenillas2

1University of Oviedo, Oviedo, Spain; 2Instituto de Ciencia y Tecnología del Carbono, INCAR-CSIC, Oviedo, Spain

Structure identification of Fe-FexOy core shell nanoparticles and their time stability

Tereza Vaclavu1, Jan Filip2, Daniel Niznansky3, Michal Vaclavu1, Jan Endres1, Milan Dopita1, Stanislav Danis1

1Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic; 2Regional centre of advanced technologies and materials, Olomouc, Czech Republic; 3Faculty of Science, Charles University, Prague, Czech Republic

A novel electrolytic method of preparing Nano sized α-Ferric oxide from scrap iron

Prabal Dasgupta, Elias Tadesse, Ismail Kamil, Adem Ahmed

Jimma University, Ethiopia, Jimma, Ethiopia

Impacts of mutual phase interactions on piezoelectric and dielectric properties

Kun-Ta Lin, Chia-Hung Pan, Wet-ting Li, Jr-jeng Ruan

National Cheng Kung University, Tainan, Taiwan

Growth and stability of SmS-TaS2 nanotubes studied by XAFS and DAFS methods.

Azat Khadiev1, Madhenahalli-Bhyrappa Sreedhara2, Reshef Tenne2, Dmitri Novikov1

1Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; 2Weizmann Institute of Science, Rehovot, Israel

Fast Debye equation calculation on graphics processing units - GPU used for calculation and fitting of nanoparticles real structure

Milan Dopita1, Lukáš Horák1, Václav Holý1, Martin Rudolph2

1Charles University, Prague, Czech Republic; 2TU Bergakademie Freiberg, Germany

5:10pm - 6:10pmPoster - 31 Total: Total scattering
Session Chair: Emil Bozin
Session Chair: Pierre Bordet



Poster session abstracts

Radomír Kužel

Temperature and composition evolution of lattice, charge density wave and superconducting orders in Ta-based dichalcogenides by total x-ray scattering

Valeri Petkov

Central Michigan University, Mount Pleasant, United States of America

Single-crystal total scattering meets metal–organic frameworks: deciphering the elusive structure of ZIF-90

Stefano Canossa1, Ruggero Frison2, Xiaokun Pei3, Hans-Beat Bürgi4

1University of Antwerp; 2University of Zurich; 3University of California Berkeley; 4University of Bern

PDF Analysis of Crystalline and Amorphous Materials on a Home Laboratory Diffractometer

Joseph Ferrara1, Pierre Le Maguerès1, Christian Schürmann2, Mathias Meyer3, Jakub Wojciechowski2, Simon Bates1

1Rigaku Americas Corp, The Woodlands, United States of America; 2Rigaku Europe SE, Frankfurt, Germany; 3Rigaku Polska Sp. z o. o, Wrocław, Poland

Implementation for coping with sample and instrument effects for reverse Monte Carlo modelling of total scattering data

Yuanpeng Zhang

Oak Ridge National Laboratory, Knoxville, United States of America

Studying local order in ferroelectric oxide superlattices with three-dimensional diffuse X-ray scattering

Joohee Bang1, Nives Strkalj1,2, Martin Sarott1, Morgan Trassin1, Thomas Weber1

1Department of Materials Science, ETH Zurich, Zurich, Switzerland; 2Department of Materials Science and Metallurgy, Cambridge University, United Kingdom

Characterization of C-S-H gels by pair distribution function analysis

Ana Cuesta, Alejandro Morales-Cantero, Angeles G. De la Torre, Isabel Santacruz, Miguel A.G. Aranda

Universidad de Malaga, Malaga, Spain

5:10pm - 6:10pmPoster - 32 Theory: Theoretical crystallography



Poster session abstracts

Radomír Kužel

Algebraic analysis of topological domain-interface defects in crystals

James H. McKenzie, Branton J. Campbell

Brigham Young University, Provo, United States of America

Local structure representation beyond symmetry constraints: Glazer tilts in perovskites

Sandra H. Skjaervoe, Simon J. L. Billinge

Columbia University, New York

A comparative research between atomic-based and chemical calculation-based descriptor for cocrystal screening machine learning model

Yingquan Hao, Ying-Chieh Hung, Yusuke Shimoyama

Tokyo Institute of Technology, Tokyo, Japan


Geoffrey Monet1, Arianna D'Angelo1,2, Erwan Paineau1, Gilberto teobaldi3, Stéphane Rols2, Pascale Launois1

1Laboratoire de Physique des Solides, CNRS, université Paris-Saclay, Orsay, France; 2Institut Laue-Langevin, Grenoble, France; 3STFC, Daresbury laboratory, UK

Dynamical effects in the integrated X-ray scattering intensity from single crystals with microdefects in Bragg diffraction geometry

Sergey Dmitriev, Vadim Molodkin, Stepan Olikhovskii, Vyacheslav Lizunov

1G.V. Kurdyumov Institute for Metal Physics, N.A.S. of Ukraine, Kyiv, Ukraine

Result of using atoms and centrosymmetric cubic space groups

Pui Sum Yuen

Nil, HONG KONG, Hong Kong S.A.R. (China)

Determination of structure of CoS2 by the means of a simple new method; a solution to the phase problem for centrosymmetric cubic crystals

Pui Sum Yuen

Nil, HONG KONG, Hong Kong S.A.R. (China)

6:10pm - 7:00pmKN-19: X-ray absorption spectroscopy and materials science: recent advances
Location: Terrace 2A
Session Chair: Giuliana Aquilanti

Federico Boscherini


X-ray absorption spectroscopy and materials science: recent advances

Federico Boscherini

University of Bologna, Bologna, Italy

6:10pm - 7:00pmKN-20: The benefits of Scanning Precession Electron Diffraction to access to the crystallographic phases and orientations of nanomaterials
Location: Terrace 2B
Session Chair: Louisa Meshi

Edgar Rauch


The benefits of Scanning Precession Electron Diffraction to access to the crystallographic phases and orientations of nanomaterials

Edgar F Rauch

University Grenoble Alpes - CNRS, Saint Martin d'Hères, France

6:10pm - 7:00pmKN-21: How limitless antibodies are generated by V(D)J recombination
Location: Club A
Session Chair: Marcin Nowotny

Wei Yang


How limitless antibodies are generated by V(D)J recombination

Wei Yang1, Xuemin Chen1, Min-sung Kim2, Martin Gellert1

1National Institutes of Health, USA, Bethesda, United States of America; 2Pohang University, South Korea

8:00pm - 10:00pmBoat trip: Boat trip with raut

Extra fee


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