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, 12:56:52am CET

 
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Session Overview
Location: Club D
50 1st floor
Date: Sunday, 15/Aug/2021
10:20am - 12:45pmMS-8: Social media and new frontiers for spreading crystallographic
Location: Club D
Session Chair: Andrea Ienco
Session Chair: Helen Maynard-Casely

Invited: Delphine Chenevier (France), Rhiannon Morris (Australia)

 
10:20am - 10:25am

Introduction to session

Andrea Ienco, Helen Maynard-Casely



10:25am - 10:55am

Humanising science to reach new audience

Delphine CHENEVIER

ESRF, Grenoble, France



10:55am - 11:25am

Using social media to make crystallography accessible

Rhiannon Morris

Walter and Eliza Hall Institute,Parkville, Australia



11:25am - 11:45am

Using social media to share the wonders of crystallography - perspectives from a structural database

Ilaria Gimondi, Yinka Olatunji-Ojo, Zainab Abdulali, Ana Machado, Sophie Bryant, Suzanna Ward

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom



11:45am - 12:05pm

Memes: a new avenue for spreading crystallographic knowledge for the next generation

Sneh Patel1,2, Martin Spasovski1,2, Andrew Chan1,2, Dana Goodacre1,2, Timothy Christopher1,2, Rosanna Rov1,2, Mark Smith1,2, Ryan Silk1,2, Tilo Söhnel1,2

1School of Chemical Sciences, University of Auckland, 23 Symonds Street, Auckland 1010, New Zealand; 2Macdiarmid Institute for Advanced Materials and Nanotechnology, Victoria University of Wellington, Wellington 6140, New Zealand



12:05pm - 12:25pm

The Building Blocks of Battery Technology: Inspiring the next generation of battery researchers

Elizabeth Helen Driscoll1, Ruth Patchett2, Emily Hayward1, Paul Anderson1, Emma Kendrick3, Peter Raymond Slater1

1School of Chemistry, The University of Birmingham, Edgbaston, B15 2TT, UK; 2School of Education, The University of Birmingham, Edgbaston, B15 2TT, UK; 3School of Metallurgy and Materials, The University of Birmingham, Edgbaston, B15 2TT, UK



12:25pm - 12:45pm

Social media for the growth of a scientific community: the case of the Italian Young Crystallographers Group

Paolo Pio Mazzeo

University of Parma, Parma, Italy

 
2:45pm - 5:10pmMS-11: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Location: Club D
Session Chair: Martin U. Schmidt
Session Chair: Fabia Gozzo

Invited: Kenneth Harris (UK), Jim Kaduk (USA)

 
2:45pm - 2:50pm

Introduction to session

Martin U. Schmidt, Fabia Gozzo



2:50pm - 3:20pm

Crystal Structures of Large-Volume Commercial Pharmaceuticals

James A Kaduk1, Ryan L Hodge1, Nicholas C Boaz1, Amy M Gindhart2, Thomas N Banton2

1North Central College, Naperville, United States of America; 2ICDD, Newtown Square, United States of America



3:20pm - 3:50pm

Structure determination from powder X-ray diffraction data augmented by complementary techniques

Kenneth D. M. Harris

School of Chemistry, Cardiff University, Cardiff CF10 3AT, Wales, United Kingdom



3:50pm - 4:10pm

Monitoring polymorphic transition of a cocrystal to a salt using time-resolved X-ray powder diffraction and solid-state nuclear magnetic resonance spectroscopy

Luzia S. Germann1, Mihails Arhangelskis3, Robin S. Stein1, Robert E. Dinnebier2, Tomislav Friščić1

1McGill University, Montreal, Canada; 2Max Planck Institute for Solid State Research, Stuttgart, Germany; 3University of Warsaw, Warsaw, Poland



4:10pm - 4:30pm

Mechanism elucidation of Stepwise dehydration of pharmaceutical hydrate crystals by structure determination from powder diffraction data

Hidehiro Uekusa, Akiko Egami, Hironaga Oyama, Akiko Sekine

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



4:30pm - 4:50pm

Structure determination of racemic trichlormethiazide from powder diffraction data

Analio Jose Dugarte Dugarte1, Robert Toro2, Jacco van de Streek3, Jose Antonio Henao2, Graciela Diaz de Delgado1, Jose Miguel Delgado1

1Laboratorio de Cristalografía-LNDRX, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Merida, Venezuela, Bolivarian Republic of; 2Grupo de Investigación en Química Estructural (GIQUE), Escuela de Química, Facultad de Ciencias, Universidad Industrial de Santander, Bucaramanga, Colombia; 3Avant-garde Materials Simulation, Alte Str. 2, D-79249 Merzhausen, Germany



4:50pm - 5:10pm

Difficult structures of organic molecules and how to solve them

Marcus Müller, Dubravka Sisak Jung

DECTRIS Ltd., Baden-Daettwil, Switzerland

 
Date: Monday, 16/Aug/2021
10:20am - 12:45pmMS-23: Ptychography: present and near future
Location: Club D
Session Chair: Manuel Guizar Sicairos
Session Chair: Julio Cesar da Silva

Invited: Chris Jacobsen (USA), Julian Reinhardt (USA)

 
10:20am - 10:25am

Introduction to session

Manuel Guizar Sicairos, Julio Cesar da Silva



10:25am - 10:55am

Ptychography: how it has developed, and where it might lead

Chris Jacobsen

Argonne Lab/Northwestern University, Argonne, United States of America



10:55am - 11:25am

Collaborative software solutions and data standards for ptychographic Imaging

Juliane Reinhardt1, Dylan McReynolds1, Harinarayan Krishnan1,2, David Shapiro1, Bjoern Enders3, Pete Jemian4, Daniel Ching4, Junjing Deng4, Tekin Bicer4, Nicholas Schwarz4, Andi Barbour5, Wen Hu5, Daniel Allan5, Dmitri Gavrilov5, Alexander Hexemer1

1Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; 2Center for Advanced Mathematics for Energy Research Applications (CAMERA), Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; 3National Energy Research Scientific Computing Center (NERSC) Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; 4Advanced Photon Source, Argonne National Laboratory, Lemont, IL 60439, United States; 5National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973, United States



11:25am - 11:45am

Quantitative analysis of cementitious materials by X-ray ptychographic nanotomography

S. Shirani1, A. Cuesta1, A. G. De La Torre1, J.C. Da Silva2, D. Karpov3, A. Diaz4, M. Holler4, P. Trtik4, M. A.G. Aranda1

1Universidad de Malaga, Malaga, Spain; 2Universite Grenoble Alpes, Grenoble, France; 3ESRF synchrotron, Grenoble, France; 4Paul Scherrer Institut, Villigen, Switzerland



11:45am - 12:05pm

Imaging of synapses in 3D with non-destructive synchrotron X-ray ptychography

Carles Bosch1, Ana Diaz2, Alexandra Pacureanu3, Mirko Holler2, Elisabeth Müller4, Andreas Schaefer1

1The Francis Crick Institute, London, United Kingdom; 2cSAXS beamline, Paul Scherrer Institut, Villigen, Switzerland; 3ID16A beamline, ESRF, Grenoble, France; 4Electron Microscopy Facility, Paul Scherrer Institut, Villigen, Switzerland



12:05pm - 12:25pm

Spectral X-ray ptychography for the investigation of technical catalysts

Anico Kulow1, Samy Ould-Chick2, Redhouane Boudjehem1, Jean Louis Hazemann1, Tuiana Shoinkhorova2, Alla Dikhtiarenko2, Mohammed A. Alabdullah2, Jorge Gascon2, Rachid Sougrat3, Julio César da Silva1

1Univ. Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38000 Grenoble, France; 2King Abdullah University of Science and Technology, KAUST Catalysis Center, Advanced Functional Materials, Thuwal 23955, Saudi Arabia; 3King Abdullah University of Science and Technology, Core Labs, Thuwal 23955, Saudi Arabia



12:25pm - 12:45pm

Coupled ptychography and tomography reconstruction of experimental data

Maik Kahnt1,2, Johannes Becher3, Dennis Brückner1,2, Yakub Fam3, Thomas L. Sheppard3,4, Tobias Weissenberger5, Felix Wittwer1,2, Jan-Dierk Grunwaldt3,4, Wilhelm Schwieger5, Christian G. Schroer1,2

1Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; 2Department Physik, Universität Hamburg, Hamburg, Germany; 3Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Karlsruhe,, Germany; 4Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany; 5Institute of Chemical Reaction Engineering, Friedrich-Alexander-University Erlangen-Nürnberg, Erlangen, Germany

 
2:45pm - 5:10pmMS-27: New trends in pharmaceutical materials
Location: Club D
Session Chair: Nikoletta B. Bathori
Session Chair: Laszlo Fabian

Invited: Tonglei Li (USA), Doris Braun (Austria)

 
2:45pm - 2:50pm

Introduction to session

Nikoletta B. Bathori, Laszlo Fabian



2:50pm - 3:20pm

Troublesome hydrates of alkaloids

Doris E. Braun

University of Innsbruck, Innsbruck, Austria



3:20pm - 3:50pm

Kinetic Retraction at the Onset of Concomitant Crystallization

Tonglei Li

Purdue University, West Lafayette, United States of America



3:50pm - 4:10pm

“Particle Informatics”: Evolving methods for understanding particle properties

Andrew Gerrard Patrick Maloney, Alexandru Aurelian Moldovan, Murray George Read

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom



4:10pm - 4:30pm

A Novel Physics-based Ensemble Modeling Approach that Utilizes Crystal Packing to Predict Aqueous Thermodynamic Solubility

Rajni Miglani Bhardwaj, Richard Hong, Nathan Abraham, Alessandra Mattei, Ahmad Sheikh

Solid-State Chemistry, Abbvie, North Chicago, United States of America



4:30pm - 4:50pm

The harvesting of small molecule structure and dynamic data for macromolecular and catalytic usage.

Alice Brink

University of the Free State, Bloemfontein, South Africa



4:50pm - 5:10pm

Absolute configuration directly determined from 3D electron diffraction data

Paul Benjamin Klar1, Petr Brázda1, Yasar Krysiak1,2, Mariana Klementová1, Lukas Palatinus1

1Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic; 2Institute of Inorganic Chemistry, Leibniz University Hannover, Hannover, Germany

 
Date: Tuesday, 17/Aug/2021
10:20am - 12:45pmMS-35: Polymorphism and structural transformation of organic crystals from synthesis to characterization
Location: Club D
Session Chair: Kenneth D. M. Harris
Session Chair: Doris E. Braun

Invited: David Bryce (Canada), Franziska Emmerling (Germany)

 
10:20am - 10:25am

Introduction to session

Kenneth D. M. Harris, Doris E. Braun



10:25am - 10:55am

Preparation strategies and solid-state NMR characterization of supramolecular architectures based on halogen bonds, chalcogen bonds, and pnictogen bonds

David Bryce

University of Ottawa, Ottawa, Canada



10:55am - 11:25am

Mechanochemical cocrystal formation: Insights into polymorph control

Franziska Emmerling

Federal Institute for Materials Research and Testing, Berlin, Germany



11:25am - 11:45am

Pervasive approximate symmetry in organic P1 structures

Carolyn Pratt Brock

University of Kentucky, Lexington, United States of America



11:45am - 12:05pm

The Crystal Structure of Indomethacin Polymorph δ Solved by 3D Electron Diffraction

Molly Lightowler1, Shuting Li2, Xiao Ou2, Xiaodong Zou1, Ming Lu2, Hongyi Xu1

1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm SE-106 91, Sweden; 2School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006, China



12:05pm - 12:25pm

Analysis of the experimental parameters impacting Non-Photochemical Laser-Induced nucleation of glycine in water

Nada Bosnjaković-Pavlović1, Bertrand Clair1, Aziza Ikni1, Wenjing Li2, Sladjana Novaković1,3, Pascale Gemeiner1, Philippe Scouflaire4, Anne Spasojević-de Biré1

1SPMS, Centralesupelec, Gif sur Yvette, France; 2BUCT Paris Curie Engineer School, Beijing, China; 3Institute of Nuclear Sciences, Vinca, Serbia; 4EM2C, Centralesupelec, Gif sur Yvette, France



12:25pm - 12:45pm

Photo-induced electron transfer in Pyrene-(CH2)2-N,N'-Dimethylaniline: Time-resolved pink Laue X-ray diffraction studies on crystalline polymorphs.

Krishnayan Basuroy1, Jose de J. Velazquez-Garcia1, Darina Storozhuk1, Robert Henning2, David J. Gosztola3, Sreevidya Thekku Veedu1, Simone Techert1,4

1Photon Science Division, Deutsches Elektronen-Synchrotron DESY, Hamburg, 22607, Germany; 2Center for Advanced Radiation Sources, The University of Chicago, Chicago, Illinois 60637, US.; 3Center for Nanoscale Materials, Argonne National Laboratory, Illinois 60439, US.; 4Institut für Röntgenphysik, Georg-August-Universität Göttingen, Göttingen, 37077, Germany

 
Date: Wednesday, 18/Aug/2021
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

 
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

 
Date: Thursday, 19/Aug/2021
10:20am - 12:45pmMS-61: Magnetic structures at extreme conditions and in extreme samples
Location: Club D
Session Chair: Angel M. Arevalo-Lopez
Session Chair: Andrzej Katrusiak

Invited: Elena Solana-Madruga (UK) Dawid Pinkowicz (Poland)

 
10:20am - 10:25am

Introduction to session

Angel M. Arevalo-Lopez, Andrzej Katrusiak



10:25am - 10:55am

Complex magnetic structures in frustrated A-site manganites

Elena Solana-Madruga

1CNRS, Université de Lille, Unité de Catalyse et chimie du Solid, 59652 Villeneuve d'Ascq Cedex, France



10:55am - 11:25am

High pressure effects in molecular magnetic materials with cyanide bridges

Dawid Pinkowicz

Jagiellonian University, Faculty of Chemistry, Krakow, Poland



11:25am - 11:45am

Crystal and magnetic structures of the high pressure RMnMnTaO6 (R = Rare earth) double (double) perovskites

Kunlang Ji, Gessica Moyo, J. Paul Attfield

CSEC and School of Chemistry, University of Edinburgh



11:45am - 12:05pm

Pb2NiOsO6: antiferromagnetic order breaks inversion symmetry in high pressure perovskite

Emma E. McCabe1, Hai L. Feng2, Chang-Jong Kang3, Pascal Manuel4, Fabio Orlandi4, Yu Su5, Jie Chen5, Yoshihiro Tsujimoto5, Joke Hadermann6, Gabriel Kotliar3, Kazunari Yamaura5, Martha Greenblatt2

1Durham University, Durham, United Kingdom; 2Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, Piscataway, New Jersey 08854, United States; 3Department of Physics and Astronomy, Rutgers, the State University of New Jersey, Piscataway, New Jersey 08854, United States; 4ISIS Facility, STFC, Rutherford Appleton Laboratory, Didcot, Oxfordshire OX11 0QX, U.K.; 5International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba, Ibaraki 305-0044, Japan;; 6EMAT, University of Antwerp, 2020 Antwerp, Belgium



12:05pm - 12:25pm

High Pressure Diffraction on Single Crystals with Hot Neutrons at MLZ

Martin Meven1,2, Andrzej Grzechnik1, Vladimir Hutanu1,2, Karen Friese3, Andreas Eich1,3, Georg Roth1

1Institute of Crystallography, RWTH Aachen University, 52056 Aachen, Germany; 2Jülich Centre for Neutron Science at Heinz Maier-Leibnitz Zentrum, Forschungszentrum Jülich GmbH, 85747 Garching, Germany; 3Jülich Centre for Neutron Science–2/Peter Grünberg-Institute–4, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany



12:25pm - 12:45pm

Magnetic phase diagram of the high-temperature spiral magnet YBaCuFeO5

Jike Lyu1, Tian Shang1,2, Mickaël Morin1,3, María Teresa Fernández-Díaz4, Marisa Medarde1

1Paul Scherrer Institut, Villigen, Switzerland; 2Laboratory for Multiscale Materials Experiments, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; 3Excelsus Structural Solutions (Swiss) AG, PARK innovAARE, 5234 Villigen, Switzerland; 4Institut Laue Langevin, 71 avenue des Martyrs, CS 20156, 38042 Grenoble CEDEX 9, France

 
1:00pm - 2:30pmECA - SIG-1: ECA - SIG-1 Macromolecular Crystallography
Location: Club D
2:45pm - 5:10pmMS-65: Graphs, tilings and crystal structures
Location: Club D
Session Chair: Mark Loyola
Session Chair: Bernd Souvignier

Invited: Vladislav A. Blatov (Russia), Jean-Guillaume Eon (Brazil)

 
2:45pm - 2:50pm

Introduction to session

Mark Loyola, Bernd Souvignier



2:50pm - 3:20pm

Perceiving zeolite self-assembly within the natural tiling model

Vladislav A. Blatov1,2

1Samara Center for Theoretical Materials Science (SCTMS), Samara National Research University, Samara, Russian Federation; 2Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, Samara, Russian Federation



3:20pm - 3:50pm

Combinatorial aspects of Löwenstein’s rule

Jean-Guillaume Eon1, Montauban Moreira de Oliveira Jr2

1Federal University of Rio de Janeiro, Rio de Janeiro, Brazil; 2Rural Federal University of Rio de Janeiro



3:50pm - 4:15pm

Layer Groups associated with 3-way 3-fold isonemal fabrics

Kristan B. Liza, Ma. Louise Antonette N. De Las Penas

Ateneo De Manila University, Quezon City, Philippines



4:15pm - 4:40pm

A unique and continuous code of all periodic crystals

Vitaliy Kurlin, Olga Anosova, Daniel Widdowson

University of Liverpool, Liverpool, United Kingdom



4:40pm - 5:05pm

Synthesis of magnetically frustrated oxides with double perovskite structure

Anastasiia Smerechuk1,2, Ryan Morrow1, Sabine Wurmehl1, Oleg Sidletskiy2

1Institute for Solid-State and Materials Research, Dresden, Germany; 2Institute for Scintillation Materials NAS of Ukraine, Kharkiv, Ukraine

 
Date: Friday, 20/Aug/2021
10:20am - 12:45pmMS-75: Small- and Wide-Angle Scattering for industrial materials far from equilibrium
Location: Club D
Session Chair: Jan Ilavsky
Session Chair: Semra IDE

Invited: Masato Ohnuma (Japan), Elliot Paul Gilbert (Australia)

 
10:20am - 10:25am

Introduction to session

Jan Ilavský, Semra Ide



10:25am - 10:55am

Characterising Food Materials and the Case for Extended q Scattering

Elliot Paul Gilbert

ANSTO, NSW, Australia



10:55am - 11:25am

"Slow operand" measurements by laboratory small-angle X-ray scattering

Masato Ohnuma1, Shigeru Kuramoto2, Isamu Kaneda3

1Hokkaido University, Sapporo, Japan; 2Ibaraki University, Hitachi, Japan; 3Rakuno Gakuen University, Ebetsu, Japan



11:25am - 11:45am

Breaking Bad: Towards Certifiable Additively Manufactured Alloys Using Post-Build Heat Treatment

Fan Zhang1, Carelyn E. Campbell1, Mark R. Stoudt1, Lyle E. Levine1, Andrew J. Allen1, Eric A. Lass2, Greta Lindwall3

1Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA; 2Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996, USA; 3Department of Materials Science and Engineering, KTH Royal Institute of Technology, Brinellvägen 8, 114 28 Stockholm, Sweden



11:45am - 12:05pm

Time-evolution of Au and Ag nanofluids prepared by direct deposition of gas aggregated nanoparticles into the liquid polymer

Tereza Košutová1, Daniil Nikitin2, Pavel Pleskunov2, Renata Tafiichuk2, Andrei Choukourov2, Milan Dopita1

1Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 121 16, Prague, Czech Republic; 2Department of Macromolecular Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, Prague, 180 00, Czech Republic



12:05pm - 12:25pm

XRD, USAXS, SAXS and WAXS Investigations of ferroelectric PZN-4.5PT nanoparticles thin Films

Rémi Ndioukane1, Abdoul Kadri Diallo1, Ndeye Coumba Yandé Fall1, Moussa Touré1, Diouma KOBOR1, Tabbetha Amanda Dobbins2, Jan Illavsky3, Laurent Lebrun4

1Laboratoire de Chimie et de Physique des Matériaux (LCPM), University Assane Seck of Ziguinchor (UASZ), Quartier Néma 2, BP 523, Ziguinchor, Senegal; 2Department of Physics & Astronomy, Provost Fellow (2019), Division of University Research, Rowan University, Oak Hall North 109, 201 Mullica Hill Road Glassboro, NJ 08028-1701; 3X-Ray Science Division, Advanced Photon Source, Argonne National Laboratory 9700 S. Cass Avenue, bldg 433A002, Lemont, IL 60439, USA; 4Univ Lyon, INSA-Lyon, LGEF, EA682 - 8 rue de la Physique, F-69621, Villeurbanne, France



12:25pm - 12:45pm

The nSoft Autonomous Formulation Laboratory: SANS/SAXS/WAXS Liquid Handling for Industrial Formulation Discovery

Peter A Beaucage, Tyler B Martin

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

 
1:00pm - 2:30pmECA - SIG-14: ECA - SIG-14 Dynamics, Disorder, Diffuse Scattering
Location: Club D
2:45pm - 5:10pmMS-86: Modular structure of inorganic and mineral compounds
Location: Club D
Session Chair: Isabella Pignatelli
Session Chair: Berthold Stöger

Invited: Olivier Perez (France), Marie Colmont (France)

 
2:45pm - 2:50pm

Introduction to session

Isabella Pignatelli, Berthold Stöger



2:50pm - 3:20pm

Designing Composite Spin Chain Structures Built up of Dimeric and Trimeric Polyhedral Units: The oxides A1+y[(Mn1-xCox)1-zz]O3 (A=Ca, Sr; x = 3/8).

Olivier Perez1, Vincent Caignaert1, Bernard Raveau1, Vincent Hardy Hardy1, Nahed Sakly1, MD Motin Seikh2

1CRISMAT, CNRS-ENSICAEN,6 Bd du Maréchal Juin, 14050 Caen Cedex, France; 2Department of Chemistry, Visva-Bharati University, Santiniketan 731235, West Bengal, India



3:20pm - 3:50pm

Diffraction enhancement of symmetry and modular structures

Akihiro UMAYAHARA1,2, Bernd Souvignier1, Massimo Nespolo2

1Radboud University, Faculty of Science, Mathematics and Computing Science, Institute for Mathematics, Astrophysics and Particle Physics. Postbus 9010, 6500 GL Nijmegen, The Netherlands.; 2Université de Lorraine, Vandoeuvre lès Nancy, France



3:50pm - 4:15pm

Polytypism in cronstedtite; how various stacking sequences of layers affect diffraction pattern

Jiří Hybler

Institute of Physics of the Czech Academy of Sciences, Prague 8, Czech Republic



4:15pm - 4:40pm

Binary beryllium pnictides: ordered and disordered coloring variants of the diamond structure

Alexander Feige, Marvin Michak, Maxim Grauer, Daniel Günther, Lennart Staab, Christopher Benndorf, Oliver Oeckler

Leipzig University, Faculty of Chemistry and Mineralogy, Leipzig, Germany

 
Date: Saturday, 21/Aug/2021
10:20am - 12:45pmMS-94: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering
Location: Club D
Session Chair: Igor Huskić
Session Chair: Tomoji Ozeki

Invited: Helen Maynard-Casely (Australia), Ulrich Kortz (Germany)

 
10:20am - 10:25am

Introduction to session

Igor Huskić, Tomoji Ozeki



10:25am - 10:55am

Discrete polyoxometalates: from geochemistry via crystal engineering to functional materials

Ulrich Kortz

Jacobs University, Bremen, Germany



10:55am - 11:25am

Exploration of organic minerals on Saturn’s moon Titan

Helen Maynard-Casely1, Rob Hodyss2, Tuan Vu2, Michael Malaska2, Mathieu Choukroun2, Morgan Cable2, Tom Runčevski3

1Australian Nuclear Science and Technology Organisation, Kirrawee DC, Australia; 2NASA Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA, USA; 3Department of Chemistry, Southern Methodist University, Dallas, TX, USA



11:25am - 11:45am

A Crystal Flask Composed of Huge Cage-of-Cage Metallosupramolecules for the Formation of Polyoxomolybdate

Tatsuhiro Kojima, Benny Wahyudianto, Takumi Konno

Osaka University, Osaka, Japan



11:45am - 12:05pm

Autonomous Recombination and Selfhealing of Fracture in Piezoelectric Organic Crystals: Scopes in Crystal Engineering

Surojit Bhunia, Chilla Malla Reddy

Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Kolkata, India



12:05pm - 12:25pm

Encapsulations of terpenes, aromatic and non-aromatic compound in metal-organic framework via the crystalline sponge method.

Faiza Habib, Derek Tocher, Claire Carmalt

University College London, London, United Kingdom



12:25pm - 12:45pm

Correlated Linker Disorder in Metal-Organic Frameworks

Emily Gabrielle Meekel

University of Oxford, Oxford, United Kingdom

 
2:45pm - 5:10pmMS-99: Non-covalent interactions in crystal engineering II
Location: Club D
Session Chair: Giuseppe Resnati
Session Chair: Petra Bombicz

Invited: Andrea Pizzi (Italy), Christian Jelsch (France)

 
2:45pm - 2:50pm

Introduction to session

Giuseppe Resnati, Petra Bombicz



2:50pm - 3:20pm

Seleninic acids as chalcogen bond donors: a molecular insight of GPx activity

Andrea Pizzi1, Tripathi Abhishek2,3,4, Andrea Daolio1, Zhifang Guo3, David Turner3,4, Glen Deacon3,4, Harkesh Singh2,4, Giuseppe Resnati1

1Politecnico di Milano, Milano, Italy; 2Indian Institute of Technology; 3Monash University; 4IITB-Monash Research Academy



3:20pm - 3:50pm

Deciphering the driving forces in crystal packings by analysis of hydrogen bonds, electrostatic energies and contact enrichment ratios.

Christian Jelsch1, Yvon Bibila Bisseyou2, Benoît Guillot1

1CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France; 2University Felix Houphouet-Boigny, Abidjan, Côte d'Ivoire



3:50pm - 4:10pm

The role of S-bond in tenoxicam keto–enolic tautomerization.

Sergey G. Arkhipov1,2, Peter S. Sherin1,3, Alexey S. Kiryutin1,3, Vladimir A. Lazarenko4, Christian Tantardini5

1Novosibirsk State University, Novosibirsk, Russian Federation; 2Boreskov Institute of Catalysis SB RAS; 3International Tomography Center; 4National Research Center “Kurchatov Institute”; 5Center for Energy Science and Technology, Skoltech Skolkovo Institute of Science and Technology



4:10pm - 4:30pm

Evolution of halogen bonding interactions in a co-crystal system: X-ray diffraction under pressure in lab

Vishnu Vijayakumar-Syamala1, Maxime Deutsch1, Emmanuel Aubert1, Massimo Nespolo1, Cyril Palin1, Emmanuel Wenger1, Arun Dhaka2, Marc Fourmigue2, Enrique Espinosa1

1Université de Lorraine, CNRS, CRM2, UMR 7036, Nancy 54000, France; 2Institut des Sciences Chimiques de Rennes (ISCR), UMR CNRS 6226, Université de Rennes 1, Campus de Beaulieu, 35042 Rennes, France



4:30pm - 4:50pm

Tuning mechanical responses of crystalline cadmium(II) coordination polymers through cyano functionality and halide anions

Mateja Pisačić, Marijana Đaković

Faculty of Science, University of Zagreb, Zagreb, Croatia



4:50pm - 5:10pm

Halogen Bonding for Aromatic Hydrocarbon Assembly in the Solid State

Jogirdas Vainauskas, Tristan H. Borchers, Filip Topić, Tomislav Friščić

McGill University, Montreal, Canada

 

 
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