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, 02:09:11am CET

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Session Overview
Location: Terrace 2B
100 2nd floor
Date: Sunday, 15/Aug/2021
9:00am - 9:50amKN-2: The symbiosis of cryo-EM and X-ray crystallography in structure determination of large macromolecular systems
Location: Terrace 2B
Session Chair: Marcin Nowotny

Holger Stark


Atomic resolution structure determination by cryo-EM – where are the limits?

Holger Stark

Max-Planck-Institute for biophysical chemistry, Goettingen, Germany

10:20am - 12:45pmMS-6: Application of electron crystallography to functional materials
Location: Terrace 2B
Session Chair: Holger Klein
Session Chair: Karla Balzuweit

Invited: Mauro Gemmi (Italy), Maria Roslova (Germany)

10:20am - 10:25am

Introduction to session

Holger Klein, Karla Balzuweit

10:25am - 10:55am

3D electron diffraction on nanoparticles with a complex structure.

Mauro Gemmi1, Enrico Mugnaioli1, Roman Kaiukov2, Stefano Toso2, Luca De Trizio2, Liberato Manna2

1Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Pisa, Italy; 2Department of Nanochemistry, Istituto Italiano di Tecnologia, Genova, Italy

10:55am - 11:25am

Reliable structure determination of K-intercalated RuCl3 nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images

M. Roslova1,3, T. Thersleff1, E. Vinokurova2, S. Avdoshenko3, A. Isaeva3,4

1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; 2Department of Physics, Technische Universität Dresden, Germany; 3Institute for Solid State and Materials Research (IFW) Dresden, Germany; 4Institute of Physics, University of Amsterdam, The Netherlands

11:25am - 11:50am

3D-ΔPDF from electron diffraction data

Ella Mara Schmidt1, Yasar Krysiak2,3, Paul Benjamin Klar2, Lukas Palatinus2, Reinhard B. Neder4, Andrew L. Goodwin1

1Inorganic Chemistry, University of Oxford, United Kingdom; 2Department of Structural Analysis, Institute of Physics of the CAS, Prague, Czechia; 3Institute of Inorganic Chemistry of the Leibniz University Hannover, Germany; 4Kristallographie und Strukturphysik, Friedrich-Alexander-Universität, Erlangen, Germany

11:50am - 12:15pm

Electron diffraction for the promotion of stable and green metal-organic frameworks

Erik Svensson Grape1, Tania Hidalgo2, Patricia Horcajada2, Ilich A. Ibarra3, A. Ken Inge1

1Stockholm University, Stockholm, Sweden; 2IMDEA Energy, Madrid, Spain; 3Universidad Nacional Autónoma de México, Mexico City, Mexico

12:15pm - 12:40pm

Crystal structure of the Al78Mn17.5Pt4.5 phase as revealed by electron crystallography

Louisa Meshi1, Rimon Tamari1, Benjamin Grushko2,3

1Ben Gurion University of the Negev, Beer Sheva, Israel; 2MaTecK GmbH, 52428 Jülich, Germany; 3Peter-Grünberg-Institut, Forschungszentrum Jülich, 52425 Jülich, Germany

2:45pm - 5:10pmMS-14: Perovskites
Location: Terrace 2B
Session Chair: Chris Ling
Session Chair: Philip Lightfoot

Invited: James Rondinelli (USA), Joke Hadermann (Belgium)

2:45pm - 2:50pm

Introduction to session

Chris Ling, Philip Lightfoot

2:50pm - 3:20pm

Uncovering hidden complexity in oxygen deficient perovskites

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann

University of Antwerp, Antwerpen, Belgium

3:20pm - 3:50pm

Understanding the thermal expansion in layered perovskite chalcogenides

James M. Rondinelli

Northwestern University, Evanston, United States of America

3:50pm - 4:10pm

Octahedral tilting in Prussian blue analogues

Hanna L. B. Boström1, William R. Brant2, Anthony E. Phillips3

1Max Planck Institute for Solid State Research, Germany; 2Uppsala Universitet, Sweden; 3Queen Mary University of London, UK

4:10pm - 4:30pm

Evidence for pressure induced ‘morphotropic’, octahedral tilt and ‘reentrant’ ferroelectric transitions in (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3

Pragya Singh1, Chandan Upadhyay1, Zuzana KonÔpková2, Hanns-Peter Liermann2, Dhananjai Pandey1

1Indian Institute of Technology (Banaras Hindu University), Varanasi 221005, India; 2PETRA III, Deutsches Elektronen-Synchrotron (DESY), 22607 Hamburg, Germany

4:30pm - 4:50pm

In situ imaging of ferroelastic domain dynamics in CsPbBr3 perovskite nanowires by nanofocused scanning X‑ray diffraction

Lucas Atila Bernardes Marçal1, Eitan Oksenberg2,3, Dmitry Dzhigaev1, Susanna Hammarberg1, Amnon Rothman3, Alexander Björling4, Eva Unger5,6, Anders Mikkelsen1, Ernesto Joselevich3, Jesper Wallentin1

1Synchrotron Radiation Research and NanoLund, Lund University, 22100 Lund, Sweden; 2Center for Nanophotonics, AMOLF, 1098 XG Amsterdam, Netherlands; Department of Materials; 3Interfaces, Weizmann Institute of Science, Rehovot 76100, Israel; 4MAX IV Laboratory, Lund University, 22100 Lund, Sweden; 5Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Young Investigator Group Hybrid Materials Formation and Scaling, 12489 Berlin, Germany; 6Division of Chemical Physics and NanoLund, Lund University, 22100 Lund, Sweden

4:50pm - 5:10pm

Unraveling the mysterious intermediate state in Zr-rich PbZr1-xTixO3

Nan Zhang1, Zheyi An1, Marek Pasciak2, Hiroko Yokota3, Mike Glazer4,5, Zuo-Guang Ye6

1Electronic Materials Research Laboratory, Xi'an Jiaotong University, Xi'an, China, People's Republic of; 2Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic; 3Department of Physics, Chiba University, Chiba City, Japan; 4Department of Physics, University of Oxford, Oxford, United Kingdom; 5Department of Physics, University of Warwick, Coventry, United Kingdom; 6Department of Chemistry and 4D LABS, Simon Fraser University, Burnaby, Canada

6:10pm - 7:00pmKN-4: Crystal forms in pharmaceutical applications
Location: Terrace 2B
Session Chair: Marijana Đaković

Susan Reutzel-Edens


Crystal forms in pharmaceutical applications: Olanzapine, a gift to crystal chemistry that keeps on giving

Susan Reutzel-Edens1, Rajni Bhardwaj2

1Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2AbbVie, North Chicago, IL USA

Date: Monday, 16/Aug/2021
9:00am - 9:50amKN-8: Order and disorder in metal-ion battery materials
Location: Terrace 2B
Session Chair: Radovan Cerny

 Artem Abakumov


Order and disorder in metal-ion battery materials

Artem Abakumov

Skolkovo Institute of Science and Technology, Moscow, Russian Federation

10:20am - 12:45pmMS-18a: Phase transitions in complex materials (structure and magnetism) I
Location: Terrace 2B
Session Chair: Yuichi Shimakawa
Session Chair: Alexandra Gibbs

Invited: Midori Amano Patino (Japan), Patrick Woodward (USA)

10:20am - 10:25am

Introduction to session

Yuichi Shimakawa, Alexandra Gibbs

10:25am - 10:55am

Phase Transitions in Hybrid Layered Halide Perovskites – Hydrogen Bonding Meets Octahedral Tilting

Patrick Woodward, Noah Holzapfel, Tianyu Liu, Joseph Race, Alexander Milder

Ohio State University, Columbus, United States of America

10:55am - 11:25am

Complex A-site magnetism in quadruple perovskite materials

Midori Amano Patino1, Fabio Denis Romero1,2, Masato Goto1, Takashi Saito3, Fabio Orlandi4, Pascal Manuel4, Attila Szabo4,5, Paul Attfield6, Yuichi Shimakawa1

1ICR, Kyoto University, JP; 2Hakubi Center for Advanced Research, Kyoto University, JP; 3Institute of Materials Structure Science, KEK, JP; 4ISIS Neutron and Muon Source, UK; 5Department of Physics, University of Oxford, UK; 6CSEC, The University of Edinburgh, UK

11:25am - 11:45am

Charge order-disorder crossover and Co-O bond anomalies in the Co3O2BO3 ludwigite

Carlos William Galdino1, Daniele Freitas2, Lais Rabello2, Chyntia Contreras Medrano2, Maximiliano Zapata7, Carlos B. Pinheiro7, Gustavo de Medeiros Azevedo4, Rodolfo Tartaglia1, Alberto Rodríguez-Velamazán5, G. Garbarino3, M. Núñez-Regueiro6, Eduardo Granado1

1quot;Gleb Wataghin" Institute of Physics, University of Campinas (UNICAMP), Campinas, São Paulo, 13083-859, Brazilb Wataghin” Institute of Physics, University of Campinas (UNICAMP); 2Instituto de Física, Universidade Federal Fluminense, Campus da Praia Vermelha, Niterói, RJ, 24210-346, Brazil; 3European Synchrotron Radiation Facility, 38043 Grenoble, France; 4Instituto de Física, Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS, 90040-060, Brazil; 5Institut Laue Langevin, 38042 Grenoble, France; 6Institut Néel / CNRS-UJF, 38042 Grenoble, France; 7Departamento de Física , Universidade Federal de Minas Gerais, Belo Horizonte, MG, 31270-901, Brazil

11:45am - 12:05pm

Competition between spin-orbit coupling and molecular orbital crystal in pyrochlore ruthenate In2Ru2O7

Aleksandra Krajewska1,2, Tomohiro Takayama2,3, Alexander Yaresko2, Jürgen Nuss2, Alexandra Gibbs1,2,4, Sebastian Bette2, Hidenori Takagi2,3,5

1ISIS Neutron and Muon Source, Didcot, United Kingdom; 2Max Planck Institute for Solid State Research, Stuttgart, Germany; 3Institute for Functional Matter and Quantum Technologies, University of Stuttgart, Stuttgart, Germany; 4School of Chemistry, University of St Andrews, St Andrews, United Kingdom; 5Department of Physics, University of Tokyo, Tokyo, Japan

12:05pm - 12:25pm

Cation order and magnetic behaviour in mixed metal bismuth scheelite Bi3FeMo2O12

Matilde Saura-Muzquiz1, Frederik Marlton1, Bryce Mullens1, Jiatu Liu1, Thomas Vogt2, Helen Maynard-Casely3, Maxim Avdeev3, Brendan Kennedy1

1School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia; 2Department of Chemistry & Biochemistry, University of South Carolina, 1212 Greene Street, Columbia, SC 29208; 3Australian Centre for Neutron Scattering, ANSTO, New Illawarra Road, Lucas Heights NSW 2234, Australia

12:25pm - 12:45pm

Correlated disorder-to-order crossover in the local structure of KxFe2-ySe2-zSz superconductor

Emil Bozin1, Robert Koch1, Panagiotis Mangelis2, Hechang Lei1, Reinhard Neder3, Marshall McDonnell4, Mikhail Feygenson4, Cedomir Petrovic1, Alexandros Lappas2

1Brookhaven National Laboratory, Upton, NY, United States of America; 2IESL FORTH, Heraklion, Greece; 3University of Erlangen-Nuremberg, Erlangen, Germany.; 4Oak Ridge National Laboratory, Oak Ridge, TN, United States

2:45pm - 5:10pmMS-31: Recent advances in instrumentation
Location: Terrace 2B
Session Chair: Ehrenfried Zschech
Session Chair: Michele Cianci

Invited: Wenbing Yun (USA), Andrew Thomson (France)

2:45pm - 2:50pm

Introduction to session

Ehrenfried Zschech, Michele Cianci

2:50pm - 3:20pm

Evolutions in Synchrotron based Integrated Structural Biology at SOLEIL

Andrew Thompson

Synchrotron SOLEIL, St Aubin, France

3:20pm - 3:40pm

Optimised high energy data collection in protein crystallography with a CdTe based detector

Selina Lea Sophie Storm1,2, Danny Axford1, Robin Leslie Owen1

1Diamond Light Source, Didcot, United Kingdom; 2EMBL Hamburg, Germany, Germany

3:40pm - 4:00pm

The upgrade of ID29: a novel instrument for Time resolved serial crystallography experiment at the ESRF Extremely Brilliant Source

Daniele de Sanctis

ESRF - The European Synchrotron, Grenoble, France

4:00pm - 4:20pm

Development of a high pressure option for neutron scattering experiments at low temperatures and high magnetic fields at the MLZ

Andreas Eich1,2, Karen Friese1, Micha Hölzle1, Yixi Su3, Thomas Müller3, Vladimir Hutanu2,3, Muni Kishore Babu Poli2,3, Robert Georgii4,5, Lukas Beddrich4,5, Martin Meven2,3, Andrzej Grzechnik2

1Jülich Centre for Neutron Science-2/Peter Grünberg-Institute-4, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany; 2Institute for Crystallography, RWTH Aachen University, 52056 Aachen, Germany; 3Jülich Centre for Neutron Science at Heinz Maier-Leibnitz Zentrum, Forschungszentrum Jülich GmbH, 85747 Garching, Germany; 4Heinz Maier-Leibnitz Zentrum, Technische Universität München, 85747Garching, Germany; 5Physik-Department E21, Technische Universität München, 85748 Garching, Germany

4:20pm - 4:40pm

MetalJet X-ray Source for time resolved and in-situ SAXS

Julius Hållstedt, Emil Espes, Anasuya Adibhatla

Excillum, Kista, Sweden

4:40pm - 5:10pm

Holistically Optimized Laboratory XAS Systems

Wenbing Yun, Srivatsan Sechadri, Ian Spink, Ruimin Oiao, Sylvia Lewis

Sigray, Inc., concord, United States of America

6:10pm - 7:00pmKN-11: Dithiadiazolyl radicals as building blocks for molecular magnetic materials
Location: Terrace 2B
Session Chair: Václav Petříček

Delia Haynes


Dithiadiazolyl radicals as building blocks for molecular materials

Delia A. Haynes

Stellenbosch University, Stellenbosch, South Africa

Date: Tuesday, 17/Aug/2021
9:00am - 9:50amKN-14: Quantum crystallography and spintronic materials
Location: Terrace 2B
Session Chair: Krzysztof Wozniak

Piero Macchi


Quantum crystallography and spintronic materials



10:20am - 12:45pmMS-39: Quantum crystallography in materials science
Location: Terrace 2B
Session Chair: Simon Grabowsky
Session Chair: Jean-Michel Gillet

Invited: Rebecca Scatena (UK), Cherif Matta (Canada)

10:20am - 10:25am

Introduction to session

Simon Grabowsky, Jean-Michel Gillet

10:25am - 10:55am

Formate-mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Applicability criteria for the GKA rules

Rebecca Scatena1,3, Piero Macchi2, Roger D. Johnson3

1University of Oxford, Oxford, United Kingdom; 2Polytechnic of Milan, Milan, Italy; 3University College London, London, United Kingdom

10:55am - 11:25am

The Electric Field of ATP-Synthase

Jean-Nicolas Vigneau1, Peyman Fahimi1,2, Maximilian Ebert3, Youji Cheng2,4, Chérif F. Matta2,4

1Département de chimie, Université Laval, Québec, QC, Canada G1V0A6; 2Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, NS, Canada B3M2J6; 3Chemical Computing Group (CCG), Sherbrooke Street West, Montreal, QC, Canada H3A2R7; 4Department of Chemistry, Saint Mary's University, Halifax, NS, Canada B3H3C3

11:25am - 11:45am

Thermal stability of Glass forming Metal-Organic Framework: Role of metal-ligand bonding

Sounak Sarkar1, Aref H. Mamakhel1, Martin Bondesgaard1, Hazel Reardon1, Bo B. Iversen1, Hidetaka Kasai2, Eiji Nishibori2

1Center for Materials Crystallography, Department of Chemistry and iNano, Aarhus University, Aarhus 8000, Denmark; 2Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan

11:45am - 12:05pm

Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors

Kasper Tolborg

Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom

12:05pm - 12:25pm

Towards the measurement of bonding electron densities in nanostructured materials

Philip NH Nakashima1, Xiaofen Tan1, Ding Peng2, Anna N Mortazavi3,4, Laure Bourgeois1,5, David R. Clarke3

1Department of Materials Science, Monash University, Victoria 3800, Australia; 2Department of Physics, Norwegian University of Science and Technology (NTNU), Trondheim, Norway; 3School of Engineering and Applied Sciences, Harvard University, Cambridge, USA; 4Department of Physics, Chalmers University of Technology, Gothenburg, Sweden; 5Monash Centre for Electron Microscopy, Monash University, Victoria 3800, Australia.

12:25pm - 12:45pm

Towards accurate positions of hydrogen atoms bonded to heavy metal atoms

Magdalena Woinska, Michal Chodkiewicz, Sylwia Pawledzio, Krzysztof Wozniak

University of Warsaw, Warsaw, Poland

Date: Wednesday, 18/Aug/2021
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

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

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

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

Date: Thursday, 19/Aug/2021
9:00am - 9:50amKN-23: Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging
Location: Terrace 2B
Session Chair: Juan Manuel Garcia-Ruiz

Virginie Chamard


Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging approaches

Virginie Chamard

Aix-Marseille Univ, CNRS, Centrale Marseille, Institut Fresnel, Marseille, France

10:20am - 12:45pmMS-57: Neutron scattering - sources, applications
Location: Terrace 2B
Session Chair: Matthew Paul Blakeley
Session Chair: Flora Meilleur
Session Chair: Esko Oksanen

Invited: Gloria Borgstahl (USA), Svetlana Antonyuk (UK)

10:20am - 10:25am

Introduction to session

Matthew Paul Blakeley, Flora Meilleur, Esko Oksanen

10:25am - 10:55am

Direct detection of concerted proton and electron transfer in human manganese superoxide dismutase

Gloria Borgstahl1, Jahaun Azadmanesh1, Will Lutz1, Kevin Weiss2, Leighton Coates2

1University of Nebraska Medical Center, Omaha, Nebraska, United States of America; 2Oak Ridge National Laboratory, Tennessee, United States of America

10:55am - 11:25am

Damage-free structures of green copper nitrite reductase obtained by neutron crystallography and XFEL

Svetlana Antonyuk

Molecular Biophysics Group, ISMIB, Faculty of Health and Life Sciences; University of Liverpool, UK

11:25am - 11:45am

Modelling and refinement of hydrogens: new developments in CCP4

Lucrezia Catapano1,2, Roberto A. Steiner1, Garib N. Murshudov2

1King's College London, London, United Kingdom; 2MRC Laboratory of Molecular Biology, Cambridge, United Kingdom

11:45am - 12:05pm

Finding the Goldilocks zone for chemical crystallography via Laue single-crystal neutron diffraction – what have we learned from KOALA to improve KOALA 2.0?

Alison Jeanine Edwards, Ross Oliver Piltz

ANSTO, Lucas Heights, Australia

12:05pm - 12:25pm

An automatised hydrogen orientation procedure for neutron protein crystallography

Justin Bergmann1, Esko Oksanen2, Ulf Ryde1

1Division of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden; 2European Spallation Source ESS ERIC, Lund, Sweden

12:25pm - 12:50pm

Amplifying hydrogen: neutron diffraction using Dynamic Nuclear Polarization

Dean Myles1, Josh Pierce1, Mathew Cuneo2, Kenneth Herwig1, Flora Meilleur1,3, Jinkui Zhao4

1Oak Ridge National Laboratory, Oak Ridge, United States of America; 2St. Jude Children’s Research Hospital, Memphis, United States of America; 3North Carolina State University, Raleigh, United States of America; 4Institute of Physics, Chinese Academy of Sciences, Beijing, China

2:45pm - 5:10pmMS-67: Crystallization mechanisms of small molecule systems
Location: Terrace 2B
Session Chair: Duane Choquesillo-Lazarte

Invited: Ian Rosbottom (UK)Aurora Cruz-Cabeza (UK)

2:45pm - 2:50pm

Introduction to session

Duane Choquesillo-Lazarte

2:50pm - 3:20pm


Aurora Cruz-Cabeza

University of Manchester, Manchester, United Kingdom

3:20pm - 3:50pm

Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physicochemical Properties

Ian Rosbottom

School of Chemical and Process Engineering, University of Leeds, LS2 9JT

3:50pm - 4:10pm

Bridging the nucleation step – the link of molecular interactions in dilute solutions and the crystal structure

Katharina Edkins

University of Manchester, Manchester, United Kingdom

4:10pm - 4:30pm

Controlling polymorphism of pharmaceutical cocrystals via polymer assisted cocrystallization in continuous processes

Anna Magdalena Gołkowska, Marta Maria Kozakiewicz, Karol Przemysław Nartowski

Department of Drug Forms Technology, Wroclaw Medical University, Wroclaw, Poland

4:30pm - 4:50pm

Crystallization of anionic small molecules with the help of a cation screen

Ekaterina Slyshkina, Jaclyn Parris, Bernhard Spingler

University of Zurich, Zurich, Switzerland

4:50pm - 5:10pm

The Future of Co-crystallisation: A New Workflow Based on AI Predictions, the Crystal16 Platform and Electron Diffraction

Danny Stam1,2, Carmen Guguta1, Arianna Lanza2, Gustavo Santiso-Quinones2, Gunther Steinfeld2, Doriana Ungur3, Coca Iordache3, Mihaela Pop3

1Technobis Crystallization Systems B.V., Alkmaar, The Netherlands; 2ELDICO Scientific AG, 5234 Villigen, Switzerland; 3TeraCrystal, Cluj Napoca, Romania

6:10pm - 7:00pmKN-27: The crystal and the rose: On the impact of crystals and crystallography in art and mind
Location: Terrace 2B
Session Chair: Abel MORENO

Juan Manuel García-Ruiz


The crystal and the rose: On the impact of crystals and crystallography on arts and mind

Juan Manuel Garcia-Ruiz

Laboratorio de Estudios Cristalográficos. Consejo Superior de Investigaciones Cientificas-Universidad de Granada

Date: Friday, 20/Aug/2021
9:00am - 9:50amKN-29: Crystal engineering of adaptive smart materials: from mechanical bending to self-healing
Location: Terrace 2B
Session Chair: Masaki Kawano

Malla Reddy


Crystal engineering of adaptive smart materials: from mechanical bending to self-healing

C Malla Reddy

Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur, 741246, India

10:20am - 12:45pmMS-73: Machine learning in biological and structural sciences
Location: Terrace 2B
Session Chair: Rita Giordano
Session Chair: Harold Roger Powell

Invited: Melanie Vollmar (UK), Sergei Grudinin (France)

10:20am - 10:25am

Introduction to session

Rita Giordano, Harold Roger Powell

10:25am - 10:55am

Predicting experimental phasing success for data triaging

Melanie Vollmar1, Irakli Sikharulidze1, Gwyndaf Evans1,2

1Diamond Light Source, Didcot, United Kingdom; 2Rosalind Franklin Institute, Didcot, United Kingdom

10:55am - 11:25am

Deep learning entering the post-protein structure prediction era : new horizons for structural biology

Sergei Grudinin

Univ. Grenoble Alpes, CNRS, Grenoble INP, LJK, 38000 Grenoble, France

11:25am - 11:45am

How machine learning can supplement traditional quality indicators - and the human eye: A case study

Andrea Thorn1, Kristopher Nolte1, Yunyun Gao1, Sabrina Stäb1, Philip Kollmannsberger2

1Universität Hamburg, Germany; 2Julius-Maximilians-Universität Würzburg, Germany

11:45am - 12:05pm

Learning structure-energy relationships for the prediction of molecular crystal structures

Graeme M Day

University of Southampton, Southampton, United Kingdom

12:05pm - 12:25pm

New generalized crystallographic descriptors for structural machine learning

James Cumby, Sohan Seth, Ruizhi Zhang

University of Edinburgh, Edinburgh, United Kingdom

12:25pm - 12:45pm

Analysis of pre-edge XANES spectra of Fe:SiO4 system by using machine learning methods.

Danil Pashkov, Alexander Guda, Sergey Guda, Alexander Soldatov

Southern Federal University, Rostov-on-Don, Russian Federation

2:45pm - 5:10pmMS-87: Topological materials
Location: Terrace 2B
Session Chair: Yugui Yao
Session Chair: Wenhui Duan
Session Chair: Avadh B. Saxena

Invited: Tomasz Dietl (Poland)Xiang Li (China)

2:45pm - 2:50pm

Introduction to session

Catherine Pappas, Yugui Yao, Wenhui Duan, Avadh B Saxena

2:50pm - 3:20pm

Phase separations and nematicity of transition metal impurities

Tomasz Dietl1,2

1International Research Centre MagTop, Insitute of Physics, Polisha Academy of Sciences, Warsaw, Poland; 2WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

3:20pm - 3:50pm

Pressure-induced phase transitions and superconductivity in a black phosphorus single crystal

Xiang Li

Beijing Institute of Technology, Beijing, China, People's Republic of

3:50pm - 4:10pm

Unconventional states and topological defects in Fe-langasite

Maxim V. Mostovoy, Evgenii O. Barts

Zernike Institute for Advanced Materials, University of Groningen, The Netherlands

4:10pm - 4:30pm

Magnetic excitations and structure of the topological semimetal YbMnSb2

Siobhan Maeve Tobin1, Jian-Rui Soh2, Hao Su3, Bachir Ouladdiaf4, Andrea Piovano4, Yang-Feng Guo3, Dharmalingam Prabhakaran1, Andrew Timothy Boothroyd1

1University of Oxford, Oxford, United Kingdom; 2Institute of Physics, École Polytechnique Fédéral de Lausanne, Switzerland; 3School of Physical Science and Technology, ShanghaiTech University, China; 4Institut Laue Langevin (ILL), France

4:30pm - 4:50pm

Occupancy disorder and magnetism in tetradymite based topological insulators

Laura Christina Folkers1,2,3, Anna Isaeva3,4

1Technical University Dresden, Dresden, Germany; 2Institute for Solid State and Materials Physics, TU Dresden, Germany; 3Leibniz Institute for Solid State and Materials Research, Dresden, Germany; 4University of Amsterdam, Amsterdam, The Netherlands

4:50pm - 5:10pm

Topological analysis of local heteropolyhedral substitutions in the eudialyte-related structures

Sergey Aksenov1,2, Natalia Kabanova1,3, Nikita Chukanov4,5, Vladislav Blatov3, Sergey Krivovichev6,7

1Laboratory of Nature-Inspired Technologies and Environmental Safety of the Arctic, Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; 2Geological Institute, Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; 3Samara Center for Theoretical Materials Science, Samara State Technical University, Samara, Russian Federation; 4Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russian Federation; 5Faculty of Geology, Moscow State University, Vorobievy Gory, Moscow, Russian Federation; 6Nanomaterials Research Centre, Kola Science Center, Russian Academy of Sciences, Apatity, Russian Federation; 7Department of Crystallography, Institute of Earth Sciences, St Petersburg State University, St Petersburg, Russian Federation

6:10pm - 7:00pmKN-32: Crystallography and cultural heritage - On beauty, science and passion
Location: Terrace 2B
Session Chair: Jose Miguel Delgado

Gilberto Artioli


Crystallography and cultural heritage - On beauty, science and passion

Gilberto Artioli

Università di Padova, Padova, Italy

Date: Saturday, 21/Aug/2021
9:00am - 9:50amKN-36: Metadata and checkCIF for raw diffraction data in realising ultimate crystallographic objectivity
Location: Terrace 2B
Session Chair: John Richard Helliwell

Loes Kroon-Batenburg


Metadata and checkCIF for raw diffraction data and their role in realising crystallographic science objectivity

Loes M.J. Kroon-Batenburg

Utrecht University, Utrecht, The Netherlands

10:20am - 12:45pmMS-93: Non-covalent interactions in crystal engineering I
Location: Terrace 2B
Session Chair: Giuseppe Resnati
Session Chair: Petra Bombicz

Invited: Deepak Chopra (India), Karah Knope (USA)

10:20am - 10:25am

Introduction to session

Giuseppe Resnati, Petra Bombicz

10:25am - 10:55am

Understanding s- and π-hole centered interactions in crystals from electron density analysis

Deepak Chopra

IISER Bhopal, Bhopal, India

10:55am - 11:25am

Harnessing non-covalent interactions towards the isolation of novel actinide structural units

Karah E Knope

Georgetown University, Washington, United States of America

11:25am - 11:45am

Stacking interactions of chelate rings of transition metal complexes

Dušan P. Malenov, Snežana D. Zarić

University of Belgrade - Faculty of Chemistry, Belgrade, Serbia

11:45am - 12:05pm

Activating chalcogen bonding in alkylseleno/alkyltelluro acetylenes: Helical arrangements and crystal engineering strategies

Arun Dhaka1, Olivier Jeannin1, Ie-Rang Jeon1, Emmanuel Aubert2, Enrique Espinosa2, Marc Fourmigué1

1Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226, 35042 Rennes; 2Laboratoire CRM2, UMR CNRS 7036, Institut Jean Barriol, Université de Lorraine, BP 70239, 54506 Vandœuvre-lès-Nancy

12:05pm - 12:25pm

Hydrogen bond architecture in a series of allylamine and normal alcohols (C1-C10) cocrystals.

Bernadeta Prus1,2, Roland Boese1, Michał Cyrański1, Janusz Zachara2, Łukasz Dobrzycki1

1University of Warsaw, Warsaw, Poland; 2Warsaw University of Technology, Warsaw. Poland

12:25pm - 12:45pm

Expanding the crystal form landscape: emerging computational tools for the discovery of eutectic composites and higher-order cocrystals of organic compounds

Zeinab M. Saeed1, Bhausaheb Dhokale1, Abeer F. Shunnar1, Durga P. Karothu2, Pance Naumov2, Hector H. Hernandez1, Sharmarke Mohamed1

1Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates; 2New York University Abu Dhabi, Abu Dhabi, United Arab Emirates

2:45pm - 5:10pmMS-102: Crystallography using large volume presses and diamond anvil cells
Location: Terrace 2B
Session Chair: Shanti Deemyad
Session Chair: Ronald MILETICH

Invited: Natalia Dubrovinskaia (Germany), Siddharth Saxena (UK)

2:45pm - 2:50pm

Introduction to session

Shanti Deemyad, Ronald Miletich

2:50pm - 3:20pm

Evolution of Structural, Magnetic and Electronic Properties with Pressure in TMPX3 van-der-Waals Compounds

Siddharth Saxena

University of Cambridge, United Kingdom (Gb), United Kingdom

3:20pm - 3:50pm

Materials synthesis and crystallography at extreme pressure-temperature conditions

Natalia Dubrovinskaia1, Leonid Dubrovinsky2

1Laboratory of Crystallography, Universität Bayreuth, Bayreuth, Germany; 2Bayerisches Geoinstitut, Universität Bayreuth, Bayreuth, Germany

3:50pm - 4:10pm

Salts of guanine and alkali metals: preparation and structural study at broad range of T, P

Anna Gaydamaka1,2, Sergey Arkhipov1,2, Boris Zakharov1,2, Yurii Seryotkin1,3, Elena Boldyreva1,2

1Novosibirsk State University, Novosibirsk, Russian Federation; 2Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation; 3V.S. Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk, Russian Federation

4:10pm - 4:30pm

Phase diagram of carbon dioxide revisited

Kamil Filip Dziubek1, Demetrio Scelta1,2, Martin Ende3, Ronald Miletich3, Roberto Bini1,2,4, Mohamed Mezouar5, Gaston Garbarino5

1LENS - European Laboratory for Non-Linear Spectroscopy, Sesto Fiorentino, Italy; 2ICCOM-CNR, National Research Council of Italy, Sesto Fiorentino, Italy; 3Institut für Mineralogie und Kristallographie, Universität Wien, Wien, Austria; 4Dipartimento di Chimica “Ugo Schiff” dell’Università degli Studi di Firenze, Sesto Fiorentino, Italy; 5European Synchrotron Radiation Facility, ESRF, Grenoble, France

4:30pm - 4:50pm

X-ray study of krypton and xenon under pressure reveals the mechanism of martensitic transformations

Angelika Dorothea Rosa1, Agnes Dewaele2, Gaston Garbarino1, Irifune Tetsuo3, Olivier Mathon1, Mohamed Ali Bouhifd4

1ESRF, Grenoble, France; 2CEA, Arpajon Cedex, France; 3Geodynamics Research Center, Ehime University, Matsuyama, Japan; 49. Laboratoire Magmas et Volcans, Université Clermont Auvergne, Clermont-Ferrand, France


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