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: 26th Nov 2022, 02:42:45pm 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


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 ​

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

Introduction to session

Qiang Zhu, Rajeev Ahuja

10:25am - 10:55am

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

10:55am - 11:25am

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

11:25am - 11:45am

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.

11:45am - 12:05pm

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

12:05pm - 12:25pm

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

12:25pm - 12:45pm

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

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

Introduction to session

Mariusz Jaskolski, Anthony Linden

2:50pm - 3:20pm

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

3:20pm - 3:50pm

Data scrutiny in IUCr journals

Brian McMahon

International Union of Crystallography, Chester, United Kingdom

3:50pm - 4:15pm

Crystallographic review - perspectives from a chemical structural database

Suzanna Ward, Natalie Johnson, Matthew Lightfoot

The Cambridge Crystallographic Data Centre (CCDC), Cambridge, United Kingdom

4:15pm - 4:40pm

How not to publish structural results

Alexander Wlodawer

National Cancer Institute, Frederick, MD, United States of America

4:40pm - 5:05pm

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

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


Diffraction from aperiodic crystals: the state of the art

Uwe Grimm

The Open University, Milton Keynes, United Kingdom

Date: Monday, 16/Aug/2021
9:00am - 9:50amKN-7: Electron crystallography of molecular crystals
Location: Terrace 2A
Session Chair: Václav Petříček

Lukáš Palatinus


Electron crystallography of molecular crystal

Lukáš Palatinus

Institute of Physics of the CAS, Prague, Czech Republic

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

Introduction to session

Ute Kolb, Petr Brázda

10:25am - 10:55am

Combining MicroED and GIWAXS for determining structure and orientation of organic semiconductor thin films

Brent Nannenga

Arizona State University, Tempe, United States of America

10:55am - 11:25am

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

11:25am - 11:45am

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

11:45am - 12:05pm

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

12:05pm - 12:25pm

Improving data quality for 3D electron diffraction (3DED) by Gatan Image Filter

Taimin Yang, Hongyi Xu, Xiaodong Zou

Stockholm University, Stockholm, Sweden

12:25pm - 12:45pm

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

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

Introduction to session

Jim Ciston, Mauro Gemmi

2:50pm - 3:20pm

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

3:20pm - 3:50pm

Structure Determination of Biomolecules by 3D Electron Diffraction

Hongyi Xu, Xiaodong Zou

Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden

3:50pm - 4:10pm

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

4:10pm - 4:30pm

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

4:30pm - 4:50pm

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

4:50pm - 5:10pm

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


The development of automated diffraction tomography

Ute Kolb

Johannes Gutenberg-University Mainz, Mainz, Germany

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

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


Structural flexibility and disorder in functional materials

Andrew Goodwin

University of Oxford, Oxford, United Kingdom

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

Introduction to session

Pierre Bordet, Emil Bozin

10:25am - 10:55am

Pair Distribution Function Analysis in Materials Science

Bo Brummerstedt Iversen

Aarhus University, Aarhus, Denmark

10:55am - 11:25am

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

11:25am - 11:45am

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.

11:45am - 12:05pm

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

12:05pm - 12:25pm

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

12:25pm - 12:45pm

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

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


MicroED: conception, practice and future opportunities

Tamir Gonen

HHMI/UCLA, Los Angeles, United States of America

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

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

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

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


Clathrate Superhydrides Under High Pressure Conditions: A Class of Extraordinarily Hot Conventional Superconductors

Yanming Ma

College of Physics, Jilin Univ., Changchun 130012, China

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

Introduction to session

Consiglia Tedesco, Toru Asahi

10:25am - 10:55am

Functional crystalline materials based on macrocyclic nanochannels


Department of Applied Chemistry, The University of Tokyo, Tokyo, Japan

10:55am - 11:25am

Variable adaptability of coordination polymers of cadmuim(II) to external mechanical stimuli

Marijana Đaković, Mateja Pisačić

University of Zagreb, Zagreb, Croatia

11:25am - 11:45am

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.

11:45am - 12:05pm

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

12:05pm - 12:25pm

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

12:25pm - 12:45pm

Understanding the role of non-covalent interactions in the acridine with different acids of salt molecules


1Laboratory of Biocrystallography and Computational Molecular Biology Department of Physics, Periyar University, Salem-636 011, India; 2Faculty of Chemistry, University of Warsaw, Warsaw-02093, Poland

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

Introduction to session

Simon Billinge, Angela Trapananti

2:50pm - 3:20pm

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

3:20pm - 3:50pm

Hyper-ordered structures and glass-forming abilities of Pd-based metallic glasses

Shinya Hosokawa

Kumamoto University, Kumamoto, Japan

3:50pm - 4:10pm

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.

4:10pm - 4:30pm

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

4:30pm - 4:50pm

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)

4:50pm - 5:10pm

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

6:10pm - 7:00pmKN-26: Complexity in crystals and minerals
Location: Terrace 2A
Session Chair: Milan Rieder

Sergey Krivovichev


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

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 


In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods

Clare Grey

University of Cambridge, Cambridge, United Kingdom

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


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

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

Introduction to session

Makina Yabashi, Sofia Diaz-Moreno

10:25am - 10:55am

The ultra-low emittance synchrotron storage rings: a new paradigm for matter characterization.

Jean Susini

Synchrotron SOLEIL, Gif sur Yvette, France

10:55am - 11:15am

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.

11:15am - 11:35am

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

11:35am - 11:55am

Towards a structural biology at organism relevant temperature and chemical conditions

John Richard Helliwell

University of Manchester, Manchester, United Kingdom

11:55am - 12:15pm

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

Advances with EIGER2 (CdTe) detectors for Synchrotron and Laboratory

Stefan Brandstetter, Max Burian

Dectris Ltd, Baden-Daettwil , Switzerland

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

Introduction to session

Lars Ehm, Jon Henry Eggert, Vitali Prakapenka, Przemyslaw Dera

2:50pm - 3:20pm

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

3:20pm - 3:50pm

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

3:50pm - 4:10pm

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

4:10pm - 4:30pm

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

4:30pm - 4:50pm

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

4:50pm - 5:10pm

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

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


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,

Date: Saturday, 21/Aug/2021
9:00am - 9:50amKN-35: The Science of Symmetry Breaking
Location: Terrace 2A
Session Chair: Oksana Zaharko

Harold Stokes


The science of symmetry breaking: A personal journey

Harold T Stokes

Brigham Young University, Provo, United States of America

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

Introduction to session

Angela Altomare

10:25am - 10:55am

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

10:55am - 11:25am

Probing Chemical Short-range Order and other Nanoscale Motifs in the Solid State

Katharine Page

University of Tennessee, Knoxville, United States of America

11:25am - 11:45am

Multiscale structural decoding of fibrous materials by SAXS and WAXD

Antonia Neels, Alex Dommann, Anjani Maurya

Empa, Materials Science and Technology

11:45am - 12:05pm

Polarized resonant soft X-ray scattering measurements in polymer-grafted nanoparticles

Dean DeLongchamp

National Institute of Standards and Technology, Gaithersburg, United States of America

12:05pm - 12:25pm

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

12:25pm - 12:45pm

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

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

Introduction to session

Jonathan Paul Wright, Sinex Larsen

2:50pm - 3:20pm

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

3:20pm - 3:50pm

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

3:50pm - 4:10pm

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

4:10pm - 4:30pm

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

4:30pm - 4:50pm

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

4:50pm - 5:10pm

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


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