Introduction to session

Yue-Biao Zhang, Sergei Alexandrovich Sapchenko

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

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

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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

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Preferences of Chirality and Polarity in Triglycine sulfate Crystals

Yukana Terasawa¹, Toshio Kikuta², Masaaki Ichiki³, Sota Sato⁴, Kazuhiko Ishikawa⁵, Toru Asahi^6,7

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

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

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.

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

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

Arslan B. Mazitov^1,3, 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

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

Matej Badin^1,2, 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

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Introduction to session

David Babonneau, Baerbel Krause

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

Jolien Dendooven¹, Eduardo Solano^1,2, 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

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Symmetry-breaking in double gyroid block copolymer film

Seungyun Jo¹, Haedong Park², Taesuk Jun¹, Kwangjin Kim², Hyunsoo Jung¹, Sungmin Park³, Byeongdu Lee⁴, Seungwoo Lee^2,5, 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

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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

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Introduction to session

Juan Manuel Perez-Mato

Jana2020 - Magnetic option

Václav Petříček, Margarida Henriques, Michal Dušek

Institute of Physics, ASCR, Praha, Czech Republic

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Developments in FullProf for magnetic structures determination in superspace

Juan Rodriguez-Carvajal

Institut Laue-Langevin, Grenoble, France

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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

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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

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Magnetic x-ray standing waves

Michał Kamiński, Heiko Schulz-Ritter, Martin Tolkiehn

Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany

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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

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Introduction to session

David Rafaja

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

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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

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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

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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

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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

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Superhardness in boron carbide through nanostructuration

Fernando Igoa^1,2, Simon Delacroix^1,2, 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.

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Introduction to session

Ian Robinson, Christian Gutt

Molecular movies with X-ray photon correlation spectroscopy

Fivos Perakis

Physics Department, Stockholm University, Stockholm, Sweden

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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

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Cateretê: The Coherent X-ray Scattering Beamline at the 4^th 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)

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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

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Coherent diffraction imaging at space-group forbidden reflections

Guillaume Beutier¹, Joel Eymery², Maxime Dupraz^2,3, Marie-Ingrid Richard^2,3, Alexis Wartelle^1,3, 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

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

Ian Robinson

University College, London, United Kingdom

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Introduction to session

Cinzia Giannini, Jinong Zhu

The colloidal structure of a regenerated cellulose fiber

Ulf Olsson¹, Marta Gubitosi¹, Shirin Asaadi^1,2, Herbert Sixta², Luigi Gentile³, Cinzia Giannini⁴

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

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Structure determination of nanocrystals

Junliang Sun

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

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Thermal disorder and mechanical anisotropy in nanocrystals

Alberto Leonardi^1,2, 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

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

Stefan Neumann¹, Martin Rudolph¹, Christina Menter^2,3, Ahmed Salaheldin Mahmoud^2,3, 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

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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

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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

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Introduction to session

Cinzia Giannini, Jinong Zhu

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

Kenichi Kato^1,2, 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

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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

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

Christopher Garvey^1,2, Stephen Mudie³, Denis Music⁴, Pär Olsson^4,5, 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

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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. Billinge^1,3

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

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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

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

Songsheng Tao¹, Che Randy Nangah^2,3, Ketcha Joseph Mbadcam², Josepha Foba Tendo⁴, Simon J. L. Billinge^1,5

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

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Introduction to session

Valerie Briois, Andreas Roodt

Heterogenization of molecular catalysts: C–H activation and dehydrogenation

Ola F. Wendt

Lund University, LUND, Sweden

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

Elisa Borfecchia

University of Turin, Turin, Italy

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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

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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

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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.

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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

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Introduction to session

David Bryce, Martin Dračinský

Investigating disorder in A₂B₂O₇ ceramics for waste encapsulation using NMR crystallography

Sharon E Ashbrook

University of St Andrews, St Andrews, United Kingdom

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Structure determination of amorphous molecular solids by NMR crystallography

Lyndon Emsley

EPFL, Lausanne, Switzerland

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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

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NMR crystallography with microED

Yusuke Nishiyama^1,2

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

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NMR-Assisted Crystallography: Imaging Active Site Chemistry with Protons

Len Mueller

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

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NMR assisted structure determination of coordination polymers

Brijith Thomas^1,3, Boyce S. Chang^2,3, Martin Thuo^2,3, Aaron Rossini^1,3

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

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

Jiri Brus

Institute of Macromolecular Chemistry CAS, Prague, Czech Republic

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A new NMR crystallographic protocol based on quadrupolar nuclei

Austin A. Peach^1,2, Kirill Levin³, Carl Fleischer^1,2, Sean T. Holmes^1,2, Robert Schurko^1,2

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

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Introduction to session

Simon Billinge, Angela Trapananti

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

Lars G.M. Pettersson

Stockholm University, Stockholm, Sweden

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

Maxwell W. Terban¹, Lars Grunenberg^1,2, Alexander M. Pütz^1,2, Sebastian Bette¹, Gökcen Savasci^1,2,3, Robert E. Dinnebier¹, Bettina V. Lotsch^1,2,3

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

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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

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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

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Tuneable Local Structure in Thermoelectric Crystals

Nikolaj Roth

University of Oxford, Oxford, United Kingdom

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

Andrea Bernasconi^1,2, Monica Dapiaggi¹, Daniel T Bowron³, Giovanni Agostini^2,4, 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

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Introduction to session

Wladek Minor, Brinda Vallat

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

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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

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

Santosh Panjikar

Australian Synchrotron, ANSTO, Clayton, Australia

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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

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

Toshiyuki Nishiyama Hiraki¹, Toshinori Abe^1,2, Mitsuhiro Yamaga^1,2, Takashi Sugimoto^1,2, Kyosuke Ozaki¹, Yoshiaki Honjo¹, Yasumasa Joti^1,2, Takaki Hatsui¹

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

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Introduction to session

Marco Giorgetti, Paula Macarena Abdala

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

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

Paola D'Angelo

University of Rome La Sapienza, Rome, Italy

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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

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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

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Novel advanced methods in XAS – XERT and Hybrid Techniques

Christopher Thomas Chantler

University of Melbourne, Parkville, Australia

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Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts

Oleg Usoltsev¹, Aram Bugaev^1,2, 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"

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Introduction to session

J. Fred Mosselmans, Annalisa Martucci

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

Giuseppe Cruciani

University of Ferrara, Ferrara, Italy

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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. Scheinost^2,3, Sergey V. Churakov^1,4

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

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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.

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

Carlotta Giacobbe¹, Dario Di Giuseppe^2,3, 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

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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

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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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