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, 12:59:23pm CET

 
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Session Overview
Location: 223-4
60 2nd floor
Date: Sunday, 15/Aug/2021
10:20am - 12:45pmMS-3: Crystallographic approaches for designing new framework materials (including post-synthetic modification)
Location: 223-4
Session Chair: Yue-Biao Zhang
Session Chair: Sergei Alexandrovich Sapchenko
 
10:20am - 10:25am

Introduction to session

Yue-Biao Zhang, Sergei Alexandrovich Sapchenko



10:25am - 10:55am

From positive to colossal negative thermal expansion in a novel family of bimetallic imidazolates

Sanja Burazer1, Lukáš Horák1, Yaroslav Filinchuk3, Milan Dopita1, Radovan Černý2, Jasminka Popović4

1MFF, Charles University, Prague, Czech Republic; 2DQMP, University of Geneva, Geneva, Switzerland; 3ICMN, Université catholique de Louvain, Louvain-la-Neuve, Belgium; 4Ruđer Bošković Institute, Zagreb, Croatia



10:55am - 11:25am

Solvent-dependent phases and phase transformations of a family of 2D halogen-bonded networks

Thomas Michael Roseveare, Conor Wilde, Vivien Csonka, Lee Brammer

The University of Sheffield, Sheffield, United Kingdom



11:25am - 11:45am

Structural features of the formation of Hydrogen bonded Organic Frameworks

Petra Bombicz1, Laura Bereczki2, Nóra V. May1, Roberta Palkó3, Tamás Holczbauer4

1Centre for Structural Science, Research Centre for Natural Sciences; 2Centre for Structural Science and Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences; 3Institute of Organic Chemistry, Research Centre for Natural Sciences; 4Centre for Structural Science and Institute of Organic Chemistry, Research Centre for Natural Sciences, Budapest, Hungary



11:45am - 12:05pm

Preferences of Chirality and Polarity in Triglycine sulfate Crystals

Yukana Terasawa1, Toshio Kikuta2, Masaaki Ichiki3, Sota Sato4, Kazuhiko Ishikawa5, Toru Asahi6,7

1School of Advance Science and Engineering, Waseda University, Tokyo, Japan; 2Faculty of Engineering, University of Toyama, Toyama, Japan; 3Research Center for Ubiquitous MEMS and Micro Engineering, National Institute of Advanced Industrial Science and Technology (AIST), Ibaraki, Japan; 4Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo, Japan; 5Graduate School of Advance Science and Engineering, Waseda University, Tokyo, Japan; 6Faculty of Science and Engineering, Waseda University, Tokyo, Japan; 7Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan



12:05pm - 12:25pm

Solid-state isolation of reactive complexes in a metal-organic framework matrix

Ricardo PERALTA, Michael HUXLEY, Jorge ALBALAD, Christian DOONAN, Christopher SUMBY

Department of Chemistry, The University of Adelaide, Adelaide, Australia



12:25pm - 12:45pm

Improvement of precision and sensitivity in refinement of crystal structure factors using zone-axis and Bragg-excited CBED patterns

Bikas Aryal1, Daisuke Morikawa1, Kenji Tsuda2, Masami Terauchi1

1IMRAM, Tohoku University, Sendai, Japan.; 2FRIS, Tohoku University, Sendai, Japan.

 
2:45pm - 3:45pmMS-5b: Crystal structure prediction
Location: 223-4
Session Chair: Qiang Zhu
Session Chair: Rajeev Ahuja
 
2:45pm - 3:05pm

Le mieux est l'enemi du bon; homology modelling with Phyre2 in a deep learning world

Harold R. Powell, Michael J.E. Sternberg, Lawrence A. Kelley

Imperial College London, United Kingdom



3:05pm - 3:25pm

Prediction of the atomic structure of two-dimensional materials on substrates

Arslan B. Mazitov1,3, Artem R. Oganov2

11 Moscow Institute of Physics and Technology, 9 Institutsky lane, Dolgoprudny 141701, Russian Federation; 2Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow 121205, Russian Federation; 3Dukhov Research Institute of Automatics (VNIIA), Moscow 127055, Russian Federation



3:25pm - 3:45pm

Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics

Matej Badin1,2, Roman Martoňák2

1SISSA – Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy; 2Department of Experimental Physics, Comenius University, Mlynská Dolina F2, 842 48 Bratislava, Slovakia

 
3:45pm - 5:15pmMS-15: Integrative methodologies for novel thin film structures
Location: 223-4
Session Chair: David Babonneau
Session Chair: Baerbel Krause

Invited: Jolien Dendooven (Belgium), Byeongdu Lee (USA)

 
3:45pm - 3:50pm

Introduction to session

David Babonneau, Baerbel Krause



3:50pm - 4:20pm

In situ study of noble metal atomic layer deposition processes using grazing incidence small angle X-ray scattering

Jolien Dendooven1, Eduardo Solano1,2, Ji-Yu Feng1, Ranjith K. Ramachandran1, Matthias M. Minjauw1, Michiel Van Daele1, Alessandro Coati3, Daniel Hermida-Merino4, Christophe Detavernier1

1Ghent University, Dept. of Solid State Sciences, COCOON Group, Krijgslaan 281/S1, 9000 Gent, Belgium; 2ALBA Synchrotron Light Source, SWEET-NCD Beamline, Carrer de la Llum 2-26, 08290 Cerdanyola del Vallès, Spain; 3Synchrotron SOLEIL, SixS Beamline, L’Orme des Merisiers, Saint-Aubin, BP48, 91192 Gif-sur-Yvette, France; 4ESRF European Synchrotron, DUBBLE Beamline BM26, Avenue des Martyrs, CS40220, 38043 Grenoble, France



4:20pm - 4:50pm

Symmetry-breaking in double gyroid block copolymer film

Seungyun Jo1, Haedong Park2, Taesuk Jun1, Kwangjin Kim2, Hyunsoo Jung1, Sungmin Park3, Byeongdu Lee4, Seungwoo Lee2,5, Du Yeol Ryu1

1Department of Chemical and Biomolecular Engineering, Yonsei University, Republic of Korea; 2KU-KIST Graduate School of Converging Science and Technology, Korea University, Republic of Korea; 3Advanced Materials Division, Korea Research Institute of Chemical Technology, Republic of Korea; 4Argonne National Laboratory, Lemont, United States of America; 5Department of Integrative Energy Engineering, Department of Biomicrosystem Technology, and KU Photonics Center, Korea University, Republic of Korea



4:50pm - 5:10pm

Growth studies of thin films with total scattering in real time

Martin Roelsgaard1, Ann-Christin Dippel2, Bo Brummerstedt Iversen1

1Department of Chemistry & iNANO, Aarhus University, Aarhus C, Denmark; 2PETRA III, Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany

 
Date: Monday, 16/Aug/2021
10:20am - 12:45pmMS-22: Methods and software developments for magnetic-structure analysis
Location: 223-4
Session Chair: J. Manuel Perez-Mato

Invited: Juan Rodriguez-Carvajal (Spain), Václav Petříček (Czech Republic)

 
10:20am - 10:25am

Introduction to session

Juan Manuel Perez-Mato



10:25am - 10:55am

Jana2020 - Magnetic option

Václav Petříček, Margarida Henriques, Michal Dušek

Institute of Physics, ASCR, Praha, Czech Republic



10:55am - 11:25am

Developments in FullProf for magnetic structures determination in superspace

Juan Rodriguez-Carvajal

Institut Laue-Langevin, Grenoble, France



11:25am - 11:45am

MagStREXS: a crystallographic software for magnetic structure determination through resonant X-ray magnetic diffraction data

Pablo J. Bereciartua1, Juan Rodríguez-Carvajal2, Sonia Francoual1

1Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany; 2Institut Laue–Langevin (ILL), Grenoble, France



11:45am - 12:05pm

Asphericity of magnetisation density and anisotropy in rare-earth pyrochlores via polarized neutron diffraction and iterative entropy maximization

Iurii Andreevich Kibalin, Arsen Gukasov

LLB, CEA Saclay, Gif-sur-Yvette , France



12:05pm - 12:25pm

Magnetic x-ray standing waves

Michał Kamiński, Heiko Schulz-Ritter, Martin Tolkiehn

Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany



12:25pm - 12:45pm

Global optimization of magnetic structure analysis by semidefinite relaxation method

Ryoko Oishi-Tomiyasu1, Keisuke Tomiyasu2, Masato Hagihala3

1Kyushu University, 744 Moto’oka, Nishi-Ward, Fukuoka, Japan; 2NISSAN ARC Ltd., 1 Natsushima-cho, Yokosuka, Kanagawa, Japan; 3High Energy Accelerator Research Organization, 203-1 Shirakata, Tokai, Naka, Ibaraki, Japan

 
2:45pm - 5:10pmMS-29: Texture, strain and structure in metals and ceramics
Location: 223-4
Session Chair: David Rafaja

Ivnited: Efthymios Polatidis (Switzerland), Jana Šmilauerová (Czech Republic)

 
2:45pm - 2:50pm

Introduction to session

David Rafaja



2:50pm - 3:20pm

Tailoring the TRIP effect of austenitic stainless steels with selective laser melting

Efthymios Polatidis1, Christos Sofras1, Capek Jan1, Ariyan Arabi-Hashemi2, Christian Leinenbach2, Markus Strobl1

1Paul Scherrer Institute, Villigen PSI, Switzerland; 2Empa – Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland



3:20pm - 3:50pm

Phase transformation pathway in Ti-15Mo studied by in situ synchrotron x-ray diffraction

Pavel Zháňal, Jana Šmilauerová, Petr Harcuba, Lukáš Horák, Václav Holý

Charles University, Prague, Czech Republic



3:50pm - 4:10pm

Microsecond time resolved X-ray diffraction for the fast determination of fatigue behavior beyond one billion cycles

Doriana Vinci, Vincent Jacquemain, Christophe Cheuleu, Vincent Michel, Olivier Castelnau, Veronique Favier, Nicolas Ranc

Laboratoire PIMM, Arts et Métiers Institute of Technology, CNRS, HESAM Université, Paris, France



4:10pm - 4:30pm

Mechanisms of elastic-plastic deformation in magnesium alloy studied using neutron diffraction and crystallite group method

Przemysław Kot1, Andrzej Baczmański1, Marcin Wroński1, Sebastian Wroński1, Christian Scheffzük2, Gizo Bokuchava2, Vadim Sikolenko2

1AGH University of Science and Technology, Faculty of Physics and Applied Computer Science, Kraków, Poland; 2Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, Joliot-Curie 6, Dubna 141980, Russia



4:30pm - 4:50pm

Texture and eco-piezoceramics

Luis E. Fuentes-Cobas1, Juan R. Narváez-Monroy1, Alejandro Campos-Rodríguez1, María E. Montero-Cabrera1, Rodrigo Domínguez-García1, Edgar E. Villalobos-Portillo2, Luis Fuentes-Montero3, Benjamín Batista-Fierro4, Marcela S. Luévano-Jáquez4, Lorena Pardo5

1Centro de Investigación en Materiales Avanzados, S.C., Chihuahua, Mexico; 2European Synchrotron Radiation Facility, Grenoble, France; 3Diamond Light Source, Didcot, UK; 4Universidad Autónoma de Chihuahua, Chih., México; 5Instituto de Ciencia de Materiales de Madrid, Madrid, Spain



4:50pm - 5:10pm

Superhardness in boron carbide through nanostructuration

Fernando Igoa1,2, Simon Delacroix1,2, Yang Song1, Yann Le Godec2, Cristina Coelho-Diogo3, Christel Gervais1, Gwenaëlle Rousse4, David Portehault1

1Sorbonne Université, CNRS, Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Paris, France.; 2Sorbonne Université, CNRS, Institut de Minéralogie, Physique des Matériaux et Cosmochimie (IMPMC), Paris, France.; 3Sorbonne Université, CNRS, Institut des Matériaux de Paris Centre (IMPC), Paris, France.; 4Sorbonne Université, Collège de France, CNRS, Chimie du Solide et de l'Energie (CSE), Paris, France.

 
Date: Tuesday, 17/Aug/2021
10:20am - 12:45pmMS-40: New applications of coherent scattering
Location: 223-4
Session Chair: Ian Robinson
Session Chair: Christian Gutt

Invited: Johanned Ihli (Switzerland), Foivos Perakis (Sweden)

 
10:20am - 10:25am

Introduction to session

Ian Robinson, Christian Gutt



10:25am - 10:55am

Molecular movies with X-ray photon correlation spectroscopy

Fivos Perakis

Physics Department, Stockholm University, Stockholm, Sweden



10:55am - 11:25am

Visualizing the effect additives have on the nanostructure of individual bio-inspired calcite crystal

Johannes Ihli1, Yi-Yeoun Kim2, Mark Levenstein2, Yin Ning3, Klaus Wakonig1, Mirko Holler1, Steven Armes3, Ross Harder4, Ian Robinson5, Fiona Meldrum2

1Paul Scherrer Institute, Villigen PSI, Switzerland; 2University of Leeds; 3University of Sheffield; 4Argonne National Laboratory; 5University College London



11:25am - 11:45am

Cateretê: The Coherent X-ray Scattering Beamline at the 4th generation synchrotron facility SIRIUS

Florian Meneau, Aline R Passos, Paulo RAF Garcia, Paloma Vinaches, Lais B Manoel, Tiago A Kalile, João P Zerba, Gustavo LMP Rodrigues, Eduardo Miqueles, Giovanni Baraldi, Jean Polli, Bernd C Meyer, Sergio AL Luiz, Carla Polo

Brazilian Synchrotron Light Laboratory (LNLS), Brazilian Center for Research in Energy and Materials (CNPEM)



11:45am - 12:05pm

Burning cups and donuts: what coherent X-rays can reveal about topological defects

Dmitry Karpov1, Justin Llandro2, Edwin Fohtung3

1European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France; 2Tohoku University, Laboratory for Nanoelectronics and Spintronics, Sendai 980-8577, Japan; 3Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, NY 12180 Troy, USA



12:05pm - 12:25pm

Coherent diffraction imaging at space-group forbidden reflections

Guillaume Beutier1, Joel Eymery2, Maxime Dupraz2,3, Marie-Ingrid Richard2,3, Alexis Wartelle1,3, Marc Verdier1, Marc de Boissieu1, Steven P. Collins4, Ewen Bellec3, Vincent Favre-Nicolin3, Steven Leake3

1SIMaP, CNRS / Grenoble INP / Univ Grenoble Alpes, France; 2CEA, IRIG, France; 3ESRF, France; 4Diamond Light Source, United Kingdom



12:25pm - 12:45pm

Machine Leaning approach to the phase problem in Bragg Coherent Diffraction Imaging

Ian Robinson

University College, London, United Kingdom

 
Date: Wednesday, 18/Aug/2021
10:20am - 12:45pmMS-47a: Nanocrystalline materials I
Location: 223-4
Session Chair: Cinzia Giannini
Session Chair: Jinong Zhu

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

 
10:20am - 10:25am

Introduction to session

Cinzia Giannini, Jinong Zhu



10:25am - 10:55am

The colloidal structure of a regenerated cellulose fiber

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

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



10:55am - 11:25am

Structure determination of nanocrystals

Junliang Sun

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



11:25am - 11:45am

Thermal disorder and mechanical anisotropy in nanocrystals

Alberto Leonardi1,2, Matteo Leoni3, Michael Engel2

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



11:45am - 12:05pm

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

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

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



12:05pm - 12:25pm

Spinel ferrite nanoparticles in core shell architecture for heat release

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

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



12:25pm - 12:45pm

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

Nabila Jarmouni1, Francesco Pineider2, Marco Tomaiuolo2, Said Benmokhtar1

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

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

Introduction to session

Cinzia Giannini, Jinong Zhu



2:50pm - 3:20pm

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

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

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



3:20pm - 3:40pm

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

Priyank Shyam, Harikrishnan Vijayan, Mogens Christensen

Aarhus University, Aarhus C, Denmark



3:40pm - 4:00pm

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

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

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



4:00pm - 4:20pm

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

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

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



4:20pm - 4:40pm

Controlling crystallization pathways and kinetics in multiferroic Bi2Fe4O9

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

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



4:40pm - 5:10pm

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

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

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

 
Date: Thursday, 19/Aug/2021
10:20am - 12:45pmMS-63: Catalysis: functionalized materials studied by XRD and XAFS
Location: 223-4
Session Chair: Valérie Briois
Session Chair: Andreas Roodt

Invited: Elisa Borfecchia (Italy), Ola F Wendt  (Sweden)

 
10:20am - 10:25am

Introduction to session

Valerie Briois, Andreas Roodt



10:25am - 10:55am

Heterogenization of molecular catalysts: C–H activation and dehydrogenation

Ola F. Wendt

Lund University, LUND, Sweden



10:55am - 11:25am

Understanding local structure and redox chemistry of metal ions in nanoporous catalysts by X-ray absorption spectroscopy

Elisa Borfecchia

University of Turin, Turin, Italy



11:25am - 11:45am

XAS and XRD analysis of active Pt and Pd sites in metal-organic framework UiO-67

Alina Skorynina1, Aram Bugaev1, Kirill Lomachenko2, Alexander Guda1, Andrea Lazzarini3, Unni Olsbye3, Karl Petter Lillerud3, Alexander Soldatov1

1Southern Federal University, Rostov-on-Don, Russian Federation; 2ESRF, Grenoble, France; 3University of Oslo, Oslo, Norway



11:45am - 12:05pm

Structural dynamics of nanoalloy catalysts for Fuel Cells by in situ total x-ray scattering

Valeri Petkov

Central Michigan University, Mount Pleasant, United States of America



12:05pm - 12:25pm

The Hopeful Journey Towards Successful Tailoring Of Water (In)Soluble Cobalt Analogues As Potential Water Splitting Catalysts.

Orbett Alexander1, Roger Alberto2, Andreas Roodt1

1Dept. of Chemistry, University of the Free State, Bloemfontein, 9300, South Africa; 2Dept. of Chemistry, University of Zürich, Winterthurerstrasse 190, Zürich, Switzerland.



12:25pm - 12:45pm

Structural and bandgap modification of KLaTiO4 hydrogen evolution catalyst

Junwei Ben Li, Brendan J. Kennedy, Christopher D. Ling, Thomas Maschmeyer

The University of Sydney, Sydney, Australia

 
1:00pm - 2:30pmECA - SIG-12: ECA - SIG-12 Crystallography of Functional Materials
Location: 223-4
2:45pm - 5:10pmMS-72: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle
Location: 223-4
Session Chair: Martin Dracinsky
Session Chair: David Bryce

Invited: Sharon Ashbrook (UK), Lyndon Emsley (Switzerland)

 
2:45pm - 2:50pm

Introduction to session

David Bryce, Martin Dračinský



2:50pm - 3:20pm

Investigating disorder in A2B2O7 ceramics for waste encapsulation using NMR crystallography

Sharon E Ashbrook

University of St Andrews, St Andrews, United Kingdom



3:20pm - 3:50pm

Structure determination of amorphous molecular solids by NMR crystallography

Lyndon Emsley

EPFL, Lausanne, Switzerland



3:50pm - 4:05pm

Anionic (dis)order and fluoride dynamics in complex transition metal oxyfluorides from NMR crystallography

Kent J. Griffith, Kenneth R. Poeppelmeier

Northwestern University, Evanston, United States of America



4:05pm - 4:20pm

NMR crystallography with microED

Yusuke Nishiyama1,2

1RIKEN-JEOL Collaboration Center; 2JEOL RESONANCE Inc.



4:20pm - 4:35pm

NMR-Assisted Crystallography: Imaging Active Site Chemistry with Protons

Len Mueller

University of California - Riverside, Riverside, California, United States of America



4:35pm - 4:50pm

NMR assisted structure determination of coordination polymers

Brijith Thomas1,3, Boyce S. Chang2,3, Martin Thuo2,3, Aaron Rossini1,3

1Department of Chemistry, Iowa State University, Ames, IA 50010 USA; 2Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 USA; 3US DOE Ames Laboratory, Ames, Iowa, 50011, USA



4:50pm - 5:05pm

A Strategy for Determining the Atomic-Resolution Structure of Micro-/Nanocrystalline Composite Solids

Jiri Brus

Institute of Macromolecular Chemistry CAS, Prague, Czech Republic



5:05pm - 5:20pm

A new NMR crystallographic protocol based on quadrupolar nuclei

Austin A. Peach1,2, Kirill Levin3, Carl Fleischer1,2, Sean T. Holmes1,2, Robert Schurko1,2

1Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL, 32306; 2National High Magnetic Field Laboratory, Tallahassee, FL, 32310; 3Department of Chemistry and Biochemistry, University of Windsor, Windsor, ON, Canada N9B3P4

 
Date: Friday, 20/Aug/2021
10:20am - 12:45pmMS-77(71b): Disordered materials: spectroscopic and scattering techniques II
Location: 223-4
Session Chair: Simon Billinge
Session Chair: Angela Trapananti

Invited: Lars G.  M. Pettersson (Sweden), Maxwell Terban (Germany)

 
10:20am - 10:25am

Introduction to session

Simon Billinge, Angela Trapananti



10:25am - 10:55am

SpecSwap-RMC: A Generalized RMC Approach to Structure, Combining Scattering and Spectroscopic Data

Lars G.M. Pettersson

Stockholm University, Stockholm, Sweden



10:55am - 11:25am

Developing more precise structural descriptions of layered covalent organic frameworks using total scattering data

Maxwell W. Terban1, Lars Grunenberg1,2, Alexander M. Pütz1,2, Sebastian Bette1, Gökcen Savasci1,2,3, Robert E. Dinnebier1, Bettina V. Lotsch1,2,3

1Max Planck Institute for Solid State Research, Stuttgart, Germany; 2Department of Chemistry, Ludwig- Maximilians-Universität (LMU), Munich, Germany; 3Exzellenzcluster E-conversion, Garching, Germany and Center for NanoScience, Munich, Germany



11:25am - 11:45am

Order-disorder transitions in battery electrodes studied by operando X-ray scattering

Dorthe Ravnsbæk, Christian Kolle Christensen, Christian Lund Jakobsen, Martin Karlsen

University of Southern Denmark, Odense M, Denmark



11:45am - 12:05pm

Insight into the structure of SiO2-supported Ni-Ga nanoparticles for catalytic application via X-ray absorption spectroscopy and total scattering

Nora K. Zimmerli, Paula M. Abdala, Christoph R. Mueller

ETH Zurich, Zurich, Switzerland



12:05pm - 12:25pm

Tuneable Local Structure in Thermoelectric Crystals

Nikolaj Roth

University of Oxford, Oxford, United Kingdom



12:25pm - 12:45pm

Structure of complex aluminosilicate oxide-glasses: the role of zinc intermediate element.

Andrea Bernasconi1,2, Monica Dapiaggi1, Daniel T Bowron3, Giovanni Agostini2,4, Alessandro Pavese5

1University of Milan, Milano, Italy; 2ESRF The European Synchrotron, Grenoble, France; 3ISIS Pulsed Neutron and Muon Source, Didcot, UK; 4ALBA Synchrotron, Barcelona, Spain; 5University of Torino, Torino, Italy

 
2:45pm - 5:10pmMS-82: Handling of big data in crystallography
Location: 223-4
Session Chair: Wladek Minor
Session Chair: Brinda Vallat
 
2:45pm - 2:50pm

Introduction to session

Wladek Minor, Brinda Vallat



2:50pm - 3:20pm

IRRMC (https:// proteindiffraction.org): Impact on quality of structures in PDB

Marek Grabowski, Marcin Cymborowski, David Cooper, Wladek Minor

UNIVERSITY OF VIRGINIA, Charlottesville, United States of America



3:20pm - 3:50pm

A Gold Standard for the archiving of macromolecular diffraction data

Herbert J. Bernstein1, Andreas Förster2, Aaron S. Brewster3, Graeme Winter4

1Ronin Institute for Independent Scholarship, c/o NSLS II, Brookhaven National Laboratory, Upton, NY, USA; 2DECTRIS Ltd., Täfernweg 1,5405 Baden-Dättwil, CH; 3Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA; 4Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, UK



3:50pm - 4:15pm

Data evaluation on the fly: Auto-Rickshaw at the MX beamlines of the Australian Synchrotron

Santosh Panjikar

Australian Synchrotron, ANSTO, Clayton, Australia



4:15pm - 4:40pm

Rapid response to biomedical challenges and threats

Wladek Minor1, Mariusz Jaskolski2, Alexander Wlodawer3, Zbigniew Dauter3, Joanna Macnar4, Dariusz Brzezinski5, David Cooper1, Marcin Kowiel7, Miroslaw Gilski2, Ivan Shabalin1, Marek Grabowski1, Bernhard Rupp6

1University of Virginia, Charlottesville, United States of America; 2A. Mickiewicz University, Poznan, Poland; 3National Cancer Institute, United States of America; 4University of Warsaw, Warsaw, Poland; 5Poznan University of Technology, Poznan, Poland; 6k.-k Hofkristallamt, United States of America; 7Polish Academy of Sciences, Poland



4:40pm - 5:05pm

Development of an on-the-fly data processing with information-lossless compression for CITIUS detectors at SPring-8

Toshiyuki Nishiyama Hiraki1, Toshinori Abe1,2, Mitsuhiro Yamaga1,2, Takashi Sugimoto1,2, Kyosuke Ozaki1, Yoshiaki Honjo1, Yasumasa Joti1,2, Takaki Hatsui1

1RIKEN SPring-8 Center, Hyogo, Japan; 2Japan Synchrotron Radiation Research Institute, Hyogo, Japan

 
Date: Saturday, 21/Aug/2021
10:20am - 12:45pmMS-95: Advanced methods for analysis of XAFS and crystallographic data
Location: 223-4
Session Chair: Marco Giorgetti
Session Chair: Paula Macarena Abdala

Invited: Paola D'angelo (Italy) Rocco Caliandro (Italy)

 
10:20am - 10:25am

Introduction to session

Marco Giorgetti, Paula Macarena Abdala



10:25am - 10:55am

Multivariate analysis of X-ray diffraction and XAFS data

Rocco Caliandro1, Annamaria Mazzone1, Benny Danilo Belviso1, Pietro Guccione2, Marco Milanesio3, Luca Palin3, Mattia Lopresti3

1Institute of Crystallography, CNR, via Amendola 122/o, 70126, Italy; 2Dipartimento di Ingegneria Elettrica e dell'Informazione, Politecnico di Bari, via Orabona 4, Bari, 70125, Italy; 3Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, viale T. Michel 11, Alessandria, 15121, Italy



10:55am - 11:25am

Advanced methods for the study of chemical systems by X-ray Absorption Spectroscopy

Paola D'Angelo

University of Rome La Sapienza, Rome, Italy



11:25am - 11:45am

Analysis of XANES spectra for tektites using machine learning algorithms

Alexander Guda1, Sergey Guda1, Andrea Martini2, Antonina Kravtsova1, Liubov Guda1, Alexander Algasov1, Alexander Soldatov1

1The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia; 2Department of Chemistry, INSTM Reference Center and NIS and CrisDi Interdepartmental Centers, University of Torino, 10125 Torino, Italy



11:45am - 12:05pm

Treatment of disorder effects in X-ray absorption spectra by reverse Monte-Carlo simulations: CuMoO4 case

Inga Pudza, Alexei Kuzmin

Institute of Solid State Physics, University of Latvia, Riga, Latvia



12:05pm - 12:25pm

Novel advanced methods in XAS – XERT and Hybrid Techniques

Christopher Thomas Chantler

University of Melbourne, Parkville, Australia



Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts

Oleg Usoltsev1, Aram Bugaev1,2, Alina Skorynina1, Sergey Guda1, Alexander Guda1, Alexander Soldatov1

1The Smart Materials Research Institute of Southern Federal University; 2Federal State Budgetary Institution of Science "Federal Research Centre The Southern Scientific Centre of The Russian Academy of Sciences"

 
2:45pm - 5:10pmMS-103: XAS and crystallography allied for geomaterials and environmental problems
Location: 223-4
Session Chair: J. Fred Mosselmans
Session Chair: Annalisa Martucci

Invited: Giuseppe Cruciani (Italy), Georgia Cametti (Switzerland)

 
2:45pm - 2:50pm

Introduction to session

J. Fred Mosselmans, Annalisa Martucci



2:50pm - 3:20pm

Immobilization and removal of hazardous elements by geomaterials: the harder and the softer solutions

Giuseppe Cruciani

University of Ferrara, Ferrara, Italy



3:20pm - 3:50pm

Combining X-ray diffraction, X-ray absorption spectroscopy, and molecular dynamics simulations to probe metals in zeolites: the case of intergrown Cd2+-LEV/ERI

Georgia Cametti1, Andreas C. Scheinost2,3, Sergey V. Churakov1,4

1Bern Universität, Bern, Switzerland; 2The Rossendorf Beamline at the European Synchrotron Radiation Facility (ESRF), Avenue des Martyrs 71, 38043 Grenoble, France; 3Helmholtz Zentrum Dresden Rossendorf, Institute of Resource Ecology, Bautzner Landstrasse 400, 01328, Dresden, Germany; 4Paul Scherrer Institut, Forschungstrasse 111, 5232, Villingen PSI, Switzerland



3:50pm - 4:10pm

Adsorption and degradation mechanisms of perfluoroalkyl substances (PFAS) on Ag-exchanged FAU-type zeolite studied by in situ synchrotron X-ray diffraction and thermal analysis/isotope ratio mass spectrometry.

Maura Mancinelli1, Lara Gigli2, Matteo Ardit1, Jasper Rikkert Plaisier2, Gianluca Bianchini1, Gian Marco Salani1, Annalisa Martucci1

1Department of Physics and Earth Sciences, University of Ferrara, Via Saragat 1, I-44121, Ferrara, Italy.; 2Elettra-Sincrotrone Trieste S.C.p.A., Materials Characterisation By X-ray diffraction (MCX) Beamline, Strada Statale 14 - km 163,5 in AREA Science Park, Basovizza, Trieste, Italy.



4:10pm - 4:30pm

Revealing the lifelong bio-persistent crystal structure of an asbestos fibre

Carlotta Giacobbe1, Dario Di Giuseppe2,3, Alessandro Zoboli2, Paola Bonasoni4, Anna Moliterni5, Jonathan Wright1, Alessandro Gualtieri2

1aEuropean Synchrotron Radiation Facility, 71, Avenue Des Martyrs, Grenoble, 38040, France; 2bDepartment of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Modena, 41121, Italy; 3cDepartment of Sciences and Methods for Engineering, University of Modena and Reggio Emilia, Via Amendola, 2, Reggio Emilia, 42122, Italy; 4Pathology Unit, Azienda Unità Sanitaria Locale - IRCCS, Reggio Emilia, Italy; 5Istituto di Cristallografia, CNR, Via Amendola, 122/o, Bari, 70126, Italy



4:30pm - 4:50pm

Mechanisms of structural reordering during thermal transformation of aluminogermanate imogolite nanotubes

Geoffrey Monet1, Stéphan Rouzière1, Delphine Vantelon2, Pascale Launois1, Erwan Paineau1

1Laboratoire de Physique des Solides, CNRS, université Paris-Saclay, Orsay, France; 2Synchrotron SOLEIL, Saint-Aubin, France



4:50pm - 5:10pm

Evolution of the wall-crystal interface as witness of the heterogeneous nucleation and growth of Naica’s giant crystals

Maria Elena Montero-Cabrera1, Bernardo Pérez-Cázares2, María Elena Fuentes-Montero2, Luis Edmundo Fuentes-Cobas1, Isaí Castillo-Sandoval1, Iván Jalil Carreño-Márquez3, Hilda Esperanza Esparza-Ponce1, Diane Eichert4, René Loredo-Portales5, Lorena Pardo6

1Centro de Investigación en Materiales Avanzados, Chihuahua, Mexico; 2Universidad Autónoma de Chihuahua, Chihuahua, Mexico; 3Universidad La Salle Chihuahua, Chihuahua, Mexico; 4Elettra Sincrotrone-Trieste, Basovizza, Italy; 5CONACYT-Universidad nacional Autónoma de México, Hermosillo, Mexico; 6Instituto de Ciencia de Materiales de Madrid, Madrid, Spain

 

 
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